N-[1-(3-chlorophenyl)ethyl]-3H-benzimidazole-5-carboxamide

C16H14ClN3O — CID 42905894

IUPACN-[1-(3-chlorophenyl)ethyl]-3H-benzimidazole-5-carboxamide
SMILESCC(NC(=O)c1ccc2nc[nH]c2c1)c1cccc(Cl)c1
InChIInChI=1S/C16H14ClN3O/c1-10(11-3-2-4-13(17)7-11)20-16(21)12-5-6-14-15(8-12)19-9-18-14/h2-10H,1H3,(H,18,19)(H,20,21)
InChIKeyCQVUAZBLDKMSQK-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.71
Rot. Bonds3

About N-[1-(3-chlorophenyl)ethyl]-3H-benzimidazole-5-carboxamide

N-[1-(3-chlorophenyl)ethyl]-3H-benzimidazole-5-carboxamide (PubChem CID 42905894) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-3H-benzimidazole-5-carboxamide
PubChem CID42905894
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-3H-benzimidazole-5-carboxamide
SMILESCC(NC(=O)c1ccc2nc[nH]c2c1)c1cccc(Cl)c1
InChIInChI=1S/C16H14ClN3O/c1-10(11-3-2-4-13(17)7-11)20-16(21)12-5-6-14-15(8-12)19-9-18-14/h2-10H,1H3,(H,18,19)(H,20,21)
InChIKeyCQVUAZBLDKMSQK-UHFFFAOYSA-N
XLogP3.71
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3H-benzimidazole-5-carboxamide
CID 26419597
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-fluorobenzamide
CID 7944591
N-[1-(3-chlorophenyl)ethyl]-3-sulfanylbenzamide
CID 107025485
N-[1-(3-chlorophenyl)ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 46518843
2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid
CID 24700991
4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylbenzamide
CID 81371582
3-chloro-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide
CID 46487521
N-[1-(3-chlorophenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63213045
4-amino-3-chloro-N-[(1S)-1-(3-chlorophenyl)ethyl]benzamide
CID 81372128
N-(1-hydroxy-4-methylpentan-3-yl)-3H-benzimidazole-5-carboxamide
CID 103852402
N-[(3-chlorophenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 2548252
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(dimethylamino)benzamide
CID 27769378

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-3H-benzimidazole-5-carboxamide (CID 42905894) is N-[1-(3-chlorophenyl)ethyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-3H-benzimidazole-5-carboxamide is CC(NC(=O)c1ccc2nc[nH]c2c1)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is CQVUAZBLDKMSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-10(11-3-2-4-13(17)7-11)20-16(21)12-5-6-14-15(8-12)19-9-18-14/h2-10H,1H3,(H,18,19)(H,20,21).
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-3H-benzimidazole-5-carboxamide?
N-[1-(3-chlorophenyl)ethyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 299.76 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 42905894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).