N-(4-bromophenyl)-2-[(2,6-dimethylcyclohexa-2,4-dien-1-yl)amino]-1-methylbenzimidazole-5-carboxamide

C23H23BrN4O — CID 91014899

IUPACN-(4-bromophenyl)-2-[(2,6-dimethylcyclohexa-2,4-dien-1-yl)amino]-1-methylbenzimidazole-5-carboxamide
SMILESCC1=CC=CC(C)C1Nc1nc2cc(C(=O)Nc3ccc(Br)cc3)ccc2n1C
InChIInChI=1S/C23H23BrN4O/c1-14-5-4-6-15(2)21(14)27-23-26-19-13-16(7-12-20(19)28(23)3)22(29)25-18-10-8-17(24)9-11-18/h4-14,21H,1-3H3,(H,25,29)(H,26,27)
InChIKeyRGWFIPYFNLMRDJ-UHFFFAOYSA-N
MW451.37 g/mol
LogP5.52
Rot. Bonds4

About N-(4-bromophenyl)-2-[(2,6-dimethylcyclohexa-2,4-dien-1-yl)amino]-1-methylbenzimidazole-5-carboxamide

N-(4-bromophenyl)-2-[(2,6-dimethylcyclohexa-2,4-dien-1-yl)amino]-1-methylbenzimidazole-5-carboxamide (PubChem CID 91014899) has the molecular formula C23H23BrN4O and a molecular weight of 451.37 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(2,6-dimethylcyclohexa-2,4-dien-1-yl)amino]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(2,6-dimethylcyclohexa-2,4-dien-1-yl)amino]-1-methylbenzimidazole-5-carboxamide
PubChem CID91014899
Molecular FormulaC23H23BrN4O
Molecular Weight451.37 g/mol
Exact Mass450.11
IUPAC NameN-(4-bromophenyl)-2-[(2,6-dimethylcyclohexa-2,4-dien-1-yl)amino]-1-methylbenzimidazole-5-carboxamide
SMILESCC1=CC=CC(C)C1Nc1nc2cc(C(=O)Nc3ccc(Br)cc3)ccc2n1C
InChIInChI=1S/C23H23BrN4O/c1-14-5-4-6-15(2)21(14)27-23-26-19-13-16(7-12-20(19)28(23)3)22(29)25-18-10-8-17(24)9-11-18/h4-14,21H,1-3H3,(H,25,29)(H,26,27)
InChIKeyRGWFIPYFNLMRDJ-UHFFFAOYSA-N
XLogP5.52
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.37
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)-2-(2,6-dimethylanilino)-1-methylbenzimidazole-5-carboxamide
CID 58562326
N-(4-bromophenyl)-1-phenylbenzimidazole-5-carboxamide
CID 121080165
1,2-dimethyl-N-phenylbenzimidazole-5-carboxamide
CID 110765831
2-(4-bromophenyl)-1-methylbenzimidazole-5-carboxylic acid
CID 63893020
N-(4-bromophenyl)-2-[[2-chloro-4-(dimethylcarbamoyl)cyclohex-2-en-1-ylidene]amino]-1-methylbenzimidazole-5-carboxamide
CID 91557462
N-(4-acetylphenyl)-1-methyl-2-propan-2-ylbenzimidazole-5-carboxamide
CID 110765986
N-(3,4-difluorophenyl)-1,2-dimethylbenzimidazole-5-carboxamide
CID 110765870
N-(4-bromophenyl)-2-[2-chloro-5-[[(4,4-difluoro-1-methylcyclohexanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide
CID 46908153
N-(4-bromophenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 4862154
N-(1,2-dimethylbenzimidazol-5-yl)-4-methylbenzamide
CID 711844
N-[3-(cyclopropylcarbamoyl)phenyl]-1,2-dimethylbenzimidazole-5-carboxamide
CID 71881118
4-bromo-N-[4-(1,2,4-triazol-4-yl)phenyl]benzamide
CID 50882091

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(2,6-dimethylcyclohexa-2,4-dien-1-yl)amino]-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(4-bromophenyl)-2-[(2,6-dimethylcyclohexa-2,4-dien-1-yl)amino]-1-methylbenzimidazole-5-carboxamide (CID 91014899) is N-(4-bromophenyl)-2-[(2,6-dimethylcyclohexa-2,4-dien-1-yl)amino]-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(2,6-dimethylcyclohexa-2,4-dien-1-yl)amino]-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(2,6-dimethylcyclohexa-2,4-dien-1-yl)amino]-1-methylbenzimidazole-5-carboxamide is CC1=CC=CC(C)C1Nc1nc2cc(C(=O)Nc3ccc(Br)cc3)ccc2n1C.
What is the InChIKey of N-(4-bromophenyl)-2-[(2,6-dimethylcyclohexa-2,4-dien-1-yl)amino]-1-methylbenzimidazole-5-carboxamide?
The InChIKey is RGWFIPYFNLMRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O/c1-14-5-4-6-15(2)21(14)27-23-26-19-13-16(7-12-20(19)28(23)3)22(29)25-18-10-8-17(24)9-11-18/h4-14,21H,1-3H3,(H,25,29)(H,26,27).
What are the key properties of N-(4-bromophenyl)-2-[(2,6-dimethylcyclohexa-2,4-dien-1-yl)amino]-1-methylbenzimidazole-5-carboxamide?
N-(4-bromophenyl)-2-[(2,6-dimethylcyclohexa-2,4-dien-1-yl)amino]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 451.37 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(2,6-dimethylcyclohexa-2,4-dien-1-yl)amino]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 91014899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).