N-[4-(1-methylbenzimidazol-2-yl)phenyl]azepane-4-carboxamide

C21H24N4O — CID 167936099

IUPACN-[4-(1-methylbenzimidazol-2-yl)phenyl]azepane-4-carboxamide
SMILESCn1c(-c2ccc(NC(=O)C3CCCNCC3)cc2)nc2ccccc21
InChIInChI=1S/C21H24N4O/c1-25-19-7-3-2-6-18(19)24-20(25)15-8-10-17(11-9-15)23-21(26)16-5-4-13-22-14-12-16/h2-3,6-11,16,22H,4-5,12-14H2,1H3,(H,23,26)
InChIKeyXNIWXDFTKXRRQI-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.57
Rot. Bonds3

About N-[4-(1-methylbenzimidazol-2-yl)phenyl]azepane-4-carboxamide

N-[4-(1-methylbenzimidazol-2-yl)phenyl]azepane-4-carboxamide (PubChem CID 167936099) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[4-(1-methylbenzimidazol-2-yl)phenyl]azepane-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1-methylbenzimidazol-2-yl)phenyl]azepane-4-carboxamide
PubChem CID167936099
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC NameN-[4-(1-methylbenzimidazol-2-yl)phenyl]azepane-4-carboxamide
SMILESCn1c(-c2ccc(NC(=O)C3CCCNCC3)cc2)nc2ccccc21
InChIInChI=1S/C21H24N4O/c1-25-19-7-3-2-6-18(19)24-20(25)15-8-10-17(11-9-15)23-21(26)16-5-4-13-22-14-12-16/h2-3,6-11,16,22H,4-5,12-14H2,1H3,(H,23,26)
InChIKeyXNIWXDFTKXRRQI-UHFFFAOYSA-N
XLogP3.57
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1-methylbenzimidazol-2-yl)phenyl]piperidine-3-carboxamide;hydrochloride
CID 126772083
N-[4-(1-methylbenzimidazol-2-yl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119822821
3-amino-N-[4-(1-methylbenzimidazol-2-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119822799
2-(cyclopropylmethylamino)-N-[4-(1-methylbenzimidazol-2-yl)phenyl]acetamide
CID 119822806
N-(1-propylbenzimidazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119265083
N-(1,2-dimethylbenzimidazol-5-yl)cyclobutanecarboxamide
CID 110779226
N-[1-(1-methylbenzimidazol-2-yl)ethyl]piperidine-3-carboxamide
CID 119889969
(3R)-N-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]piperidine-3-carboxamide
CID 81118348
N-[5-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]piperidine-3-carboxamide;dihydrochloride
CID 119891004
N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]piperidine-3-carboxamide
CID 119311516
5-bromo-N-[4-(1-methylbenzimidazol-2-yl)phenyl]furan-2-carboxamide
CID 51135396
[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]-piperazin-1-ylmethanone
CID 67099362

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-methylbenzimidazol-2-yl)phenyl]azepane-4-carboxamide?
The IUPAC name of N-[4-(1-methylbenzimidazol-2-yl)phenyl]azepane-4-carboxamide (CID 167936099) is N-[4-(1-methylbenzimidazol-2-yl)phenyl]azepane-4-carboxamide.
What is the SMILES notation for N-[4-(1-methylbenzimidazol-2-yl)phenyl]azepane-4-carboxamide?
The canonical SMILES for N-[4-(1-methylbenzimidazol-2-yl)phenyl]azepane-4-carboxamide is Cn1c(-c2ccc(NC(=O)C3CCCNCC3)cc2)nc2ccccc21.
What is the InChIKey of N-[4-(1-methylbenzimidazol-2-yl)phenyl]azepane-4-carboxamide?
The InChIKey is XNIWXDFTKXRRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-25-19-7-3-2-6-18(19)24-20(25)15-8-10-17(11-9-15)23-21(26)16-5-4-13-22-14-12-16/h2-3,6-11,16,22H,4-5,12-14H2,1H3,(H,23,26).
What are the key properties of N-[4-(1-methylbenzimidazol-2-yl)phenyl]azepane-4-carboxamide?
N-[4-(1-methylbenzimidazol-2-yl)phenyl]azepane-4-carboxamide has a molecular weight of 348.45 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-methylbenzimidazol-2-yl)phenyl]azepane-4-carboxamide is sourced from PubChem (CID 167936099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).