N-(4-bromophenyl)-2-[[2-chloro-4-(dimethylcarbamoyl)cyclohex-2-en-1-ylidene]amino]-1-methylbenzimidazole-5-carboxamide

C24H23BrClN5O2 — CID 91557462

IUPACN-(4-bromophenyl)-2-[[2-chloro-4-(dimethylcarbamoyl)cyclohex-2-en-1-ylidene]amino]-1-methylbenzimidazole-5-carboxamide
SMILESCN(C)C(=O)C1C=C(Cl)C(=Nc2nc3cc(C(=O)Nc4ccc(Br)cc4)ccc3n2C)CC1
InChIInChI=1S/C24H23BrClN5O2/c1-30(2)23(33)15-4-10-19(18(26)12-15)28-24-29-20-13-14(5-11-21(20)31(24)3)22(32)27-17-8-6-16(25)7-9-17/h5-9,11-13,15H,4,10H2,1-3H3,(H,27,32)
InChIKeyRMYXZJWQCRURKO-UHFFFAOYSA-N
MW528.84 g/mol
LogP5.28
Rot. Bonds4

About N-(4-bromophenyl)-2-[[2-chloro-4-(dimethylcarbamoyl)cyclohex-2-en-1-ylidene]amino]-1-methylbenzimidazole-5-carboxamide

N-(4-bromophenyl)-2-[[2-chloro-4-(dimethylcarbamoyl)cyclohex-2-en-1-ylidene]amino]-1-methylbenzimidazole-5-carboxamide (PubChem CID 91557462) has the molecular formula C24H23BrClN5O2 and a molecular weight of 528.84 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[2-chloro-4-(dimethylcarbamoyl)cyclohex-2-en-1-ylidene]amino]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[2-chloro-4-(dimethylcarbamoyl)cyclohex-2-en-1-ylidene]amino]-1-methylbenzimidazole-5-carboxamide
PubChem CID91557462
Molecular FormulaC24H23BrClN5O2
Molecular Weight528.84 g/mol
Exact Mass527.07
IUPAC NameN-(4-bromophenyl)-2-[[2-chloro-4-(dimethylcarbamoyl)cyclohex-2-en-1-ylidene]amino]-1-methylbenzimidazole-5-carboxamide
SMILESCN(C)C(=O)C1C=C(Cl)C(=Nc2nc3cc(C(=O)Nc4ccc(Br)cc4)ccc3n2C)CC1
InChIInChI=1S/C24H23BrClN5O2/c1-30(2)23(33)15-4-10-19(18(26)12-15)28-24-29-20-13-14(5-11-21(20)31(24)3)22(32)27-17-8-6-16(25)7-9-17/h5-9,11-13,15H,4,10H2,1-3H3,(H,27,32)
InChIKeyRMYXZJWQCRURKO-UHFFFAOYSA-N
XLogP5.28
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.84
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-2-(2,6-dimethylanilino)-1-methylbenzimidazole-5-carboxamide
CID 58562326
N-(4-bromophenyl)-2-[[3-chloro-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]-6-methoxy-1-methylbenzimidazole-5-carboxamide
CID 91005871
N-(4-bromophenyl)-2-[(2,6-dimethylcyclohexa-2,4-dien-1-yl)amino]-1-methylbenzimidazole-5-carboxamide
CID 91014899
N-(4-bromophenyl)-1-phenylbenzimidazole-5-carboxamide
CID 121080165
N-(4-bromophenyl)-2-[2-chloro-5-[[(4,4-difluoro-1-methylcyclohexanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide
CID 46908153
N-[4-[(4-bromobenzoyl)amino]phenyl]-3,4-dichlorobenzamide
CID 21211970
1,2-dimethyl-N-phenylbenzimidazole-5-carboxamide
CID 110765831
N-(4-bromophenyl)-6-hydroxynaphthalene-2-carboxamide
CID 118728727
N-(4-acetylphenyl)-1-methyl-2-propan-2-ylbenzimidazole-5-carboxamide
CID 110765986
N-(4-bromophenyl)-4-(cyclopropanecarbonylamino)benzamide
CID 26913884
N-(4-bromophenyl)-2-[[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide
CID 158851042
N-[3-(cyclopropylcarbamoyl)phenyl]-1,2-dimethylbenzimidazole-5-carboxamide
CID 71881118

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[2-chloro-4-(dimethylcarbamoyl)cyclohex-2-en-1-ylidene]amino]-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(4-bromophenyl)-2-[[2-chloro-4-(dimethylcarbamoyl)cyclohex-2-en-1-ylidene]amino]-1-methylbenzimidazole-5-carboxamide (CID 91557462) is N-(4-bromophenyl)-2-[[2-chloro-4-(dimethylcarbamoyl)cyclohex-2-en-1-ylidene]amino]-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[2-chloro-4-(dimethylcarbamoyl)cyclohex-2-en-1-ylidene]amino]-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[2-chloro-4-(dimethylcarbamoyl)cyclohex-2-en-1-ylidene]amino]-1-methylbenzimidazole-5-carboxamide is CN(C)C(=O)C1C=C(Cl)C(=Nc2nc3cc(C(=O)Nc4ccc(Br)cc4)ccc3n2C)CC1.
What is the InChIKey of N-(4-bromophenyl)-2-[[2-chloro-4-(dimethylcarbamoyl)cyclohex-2-en-1-ylidene]amino]-1-methylbenzimidazole-5-carboxamide?
The InChIKey is RMYXZJWQCRURKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClN5O2/c1-30(2)23(33)15-4-10-19(18(26)12-15)28-24-29-20-13-14(5-11-21(20)31(24)3)22(32)27-17-8-6-16(25)7-9-17/h5-9,11-13,15H,4,10H2,1-3H3,(H,27,32).
What are the key properties of N-(4-bromophenyl)-2-[[2-chloro-4-(dimethylcarbamoyl)cyclohex-2-en-1-ylidene]amino]-1-methylbenzimidazole-5-carboxamide?
N-(4-bromophenyl)-2-[[2-chloro-4-(dimethylcarbamoyl)cyclohex-2-en-1-ylidene]amino]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 528.84 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[2-chloro-4-(dimethylcarbamoyl)cyclohex-2-en-1-ylidene]amino]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 91557462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).