N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide

C27H28N4O3 — CID 70964039

IUPACN-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)c2ccc3nc(C)n(-c4ccc(OC)cc4)c3c2)cc1
InChIInChI=1S/C27H28N4O3/c1-5-30(6-2)27(33)19-7-10-21(11-8-19)29-26(32)20-9-16-24-25(17-20)31(18(3)28-24)22-12-14-23(34-4)15-13-22/h7-17H,5-6H2,1-4H3,(H,29,32)
InChIKeyFWMPSBIAOVSOEE-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.08
Rot. Bonds7

About N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide

N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide (PubChem CID 70964039) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide
PubChem CID70964039
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC NameN-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)c2ccc3nc(C)n(-c4ccc(OC)cc4)c3c2)cc1
InChIInChI=1S/C27H28N4O3/c1-5-30(6-2)27(33)19-7-10-21(11-8-19)29-26(32)20-9-16-24-25(17-20)31(18(3)28-24)22-12-14-23(34-4)15-13-22/h7-17H,5-6H2,1-4H3,(H,29,32)
InChIKeyFWMPSBIAOVSOEE-UHFFFAOYSA-N
XLogP5.08
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(diethylcarbamoyl)phenyl]-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 24560612
N-[[4-(diethylcarbamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide
CID 143868988
3-N,3-N-diethyl-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109055871
[6-[[4-(diethylcarbamoyl)phenyl]carbamoyl]-1-(4-fluorophenyl)benzimidazol-2-yl]methyl acetate
CID 143868854
N-[4-(diethylcarbamoyl)phenyl]-3-methoxybenzamide
CID 7942192
N-[4-(diethylcarbamoyl)phenyl]-2-methyl-3-piperidin-4-ylbenzimidazole-5-carboxamide
CID 70964094
4-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]-N,N-diethylbenzamide
CID 40512293
N-[4-(diethylcarbamoyl)phenyl]-7-methoxy-2-methylquinoline-3-carboxamide
CID 17488486
3-(4-fluorophenyl)-N-[4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]phenyl]-2-methylbenzimidazole-5-carboxamide
CID 143868930
N-(2-methoxyethyl)-1-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide
CID 3574227
3-(4-fluorophenyl)-N-[4-(indazol-2-ylmethyl)phenyl]-2-methylbenzimidazole-5-carboxamide
CID 70964233
3-(4-fluorophenyl)-2-methyl-N-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenyl]benzimidazole-5-carboxamide
CID 70964298

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide (CID 70964039) is N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide is CCN(CC)C(=O)c1ccc(NC(=O)c2ccc3nc(C)n(-c4ccc(OC)cc4)c3c2)cc1.
What is the InChIKey of N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide?
The InChIKey is FWMPSBIAOVSOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-5-30(6-2)27(33)19-7-10-21(11-8-19)29-26(32)20-9-16-24-25(17-20)31(18(3)28-24)22-12-14-23(34-4)15-13-22/h7-17H,5-6H2,1-4H3,(H,29,32).
What are the key properties of N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide?
N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 70964039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).