N-[3-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide

C25H29ClN4O2 — CID 16983601

IUPACN-[3-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide
SMILESO=C(NCCCc1nc2ccccc2n1CC(=O)N1CCCCCC1)c1cccc(Cl)c1
InChIInChI=1S/C25H29ClN4O2/c26-20-10-7-9-19(17-20)25(32)27-14-8-13-23-28-21-11-3-4-12-22(21)30(23)18-24(31)29-15-5-1-2-6-16-29/h3-4,7,9-12,17H,1-2,5-6,8,13-16,18H2,(H,27,32)
InChIKeyNBWDTKNOJQUPSX-UHFFFAOYSA-N
MW452.99 g/mol
LogP4.45
Rot. Bonds7

About N-[3-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide

N-[3-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide (PubChem CID 16983601) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is N-[3-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide
PubChem CID16983601
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC NameN-[3-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide
SMILESO=C(NCCCc1nc2ccccc2n1CC(=O)N1CCCCCC1)c1cccc(Cl)c1
InChIInChI=1S/C25H29ClN4O2/c26-20-10-7-9-19(17-20)25(32)27-14-8-13-23-28-21-11-3-4-12-22(21)30(23)18-24(31)29-15-5-1-2-6-16-29/h3-4,7,9-12,17H,1-2,5-6,8,13-16,18H2,(H,27,32)
InChIKeyNBWDTKNOJQUPSX-UHFFFAOYSA-N
XLogP4.45
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide
CID 16983608
3-chloro-N-[5-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990550
3-bromo-N-[2-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]ethyl]benzamide
CID 16977876
N-[5-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]pentyl]-3-chlorobenzamide
CID 16990406
3-bromo-N-[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]ethyl]benzamide
CID 16977875
N-[3-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]propyl]pyridine-2-carboxamide
CID 16966317
4-methoxy-N-[3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]propyl]benzamide
CID 16984228
2-(2-chlorophenyl)-N-[5-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]pentyl]acetamide
CID 16993786
3-chloro-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide
CID 16983472
N-[3-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]propyl]benzamide
CID 16982324
3,4,5-trimethoxy-N-[5-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]pentyl]benzamide
CID 16991194
N-[3-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]propyl]cyclopropanecarboxamide
CID 16981751

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide?
The IUPAC name of N-[3-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide (CID 16983601) is N-[3-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide.
What is the SMILES notation for N-[3-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide?
The canonical SMILES for N-[3-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide is O=C(NCCCc1nc2ccccc2n1CC(=O)N1CCCCCC1)c1cccc(Cl)c1.
What is the InChIKey of N-[3-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide?
The InChIKey is NBWDTKNOJQUPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c26-20-10-7-9-19(17-20)25(32)27-14-8-13-23-28-21-11-3-4-12-22(21)30(23)18-24(31)29-15-5-1-2-6-16-29/h3-4,7,9-12,17H,1-2,5-6,8,13-16,18H2,(H,27,32).
What are the key properties of N-[3-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide?
N-[3-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide has a molecular weight of 452.99 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide is sourced from PubChem (CID 16983601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).