N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]prop-2-enamide

C21H28N4O2 — CID 16980349

IUPACN-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCc1nc2ccccc2n1CCC(=O)N1CCCCCC1
InChIInChI=1S/C21H28N4O2/c1-2-20(26)22-13-11-19-23-17-9-5-6-10-18(17)25(19)16-12-21(27)24-14-7-3-4-8-15-24/h2,5-6,9-10H,1,3-4,7-8,11-16H2,(H,22,26)
InChIKeyYYYLKBVRQABAMJ-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.67
Rot. Bonds7

About N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]prop-2-enamide

N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]prop-2-enamide (PubChem CID 16980349) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]prop-2-enamide
PubChem CID16980349
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCc1nc2ccccc2n1CCC(=O)N1CCCCCC1
InChIInChI=1S/C21H28N4O2/c1-2-20(26)22-13-11-19-23-17-9-5-6-10-18(17)25(19)16-12-21(27)24-14-7-3-4-8-15-24/h2,5-6,9-10H,1,3-4,7-8,11-16H2,(H,22,26)
InChIKeyYYYLKBVRQABAMJ-UHFFFAOYSA-N
XLogP2.67
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980343
N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]benzamide
CID 16975852
N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide
CID 16964378
N-[2-(1-butylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 16980207
N-[2-(1-ethylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 16980199
N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 16980216
N-[2-(1-dodecylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 16980217
N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide
CID 16976965
N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide
CID 16989093
N-[[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]methyl]cyclopropanecarboxamide
CID 16969925
N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide
CID 16988607
N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide
CID 16993629

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]prop-2-enamide (CID 16980349) is N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]prop-2-enamide is C=CC(=O)NCCc1nc2ccccc2n1CCC(=O)N1CCCCCC1.
What is the InChIKey of N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
The InChIKey is YYYLKBVRQABAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-2-20(26)22-13-11-19-23-17-9-5-6-10-18(17)25(19)16-12-21(27)24-14-7-3-4-8-15-24/h2,5-6,9-10H,1,3-4,7-8,11-16H2,(H,22,26).
What are the key properties of N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]prop-2-enamide has a molecular weight of 368.48 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 16980349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).