SCS-C003165
N 1-(2-aminoethyl)-N2-isopentylphthalamide
Pathway: Alkaloids
Superclass: Ornithine alkaloids | Peptide alkaloids
Class: Polyamines | Simple amide alkaloids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Haliclona sp.
(sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Haplosclerida
Family
Chalinidae
Genus
Haliclona
Species
NA
Hainan Island
DOI:
10.1007/s10600-018-2455-3
· Chemistry of Natural Compounds
Drug-likeness (Lipinski Ro5)
Molecular Weight
277.4 Da
Threshold ≤ 500
ALogP
1.15
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H23N3O2
Molecular Weight:
277.3680 Da
SMILES:
CC(C)CCNC(=O)c1ccccc1C(=O)NCCN
InChIKey:
DIWJNBYGJLLYOC-UHFFFAOYSA-N
InChI:
InChI=1S/C15H23N3O2/c1-11(2)7-9-17-14(19)12-5-3-4-6-13(12)15(20)18-10-8-16/h3-6,11H,7-10,16H2,1-2H3,(H,17,19)(H,18,20)
Calculated Properties
ALogP:
1.151 lipophilicity
TPSA:
84.22 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
7
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.4667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003165
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Ornithine alkaloids
Peptide alkaloids
NPClassifier Class:
Polyamines
Simple amide alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.