2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide

C22H19BrClN3O — CID 44889187

IUPAC2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC(=O)c2ccc(Cl)cc2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C22H18ClN3O.BrH/c23-18-12-10-17(11-13-18)21(27)15-26-20-9-5-4-8-19(20)25(22(26)24)14-16-6-2-1-3-7-16;/h1-13,24H,14-15H2;1H/b24-22-;
InChIKeyPXSKAKIHAFDBJW-WKKHQKTCSA-N
MW456.77 g/mol
LogP5.08
Rot. Bonds5

About 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide

2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide (PubChem CID 44889187) has the molecular formula C22H19BrClN3O and a molecular weight of 456.77 g/mol. Its IUPAC name is 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide
PubChem CID44889187
Molecular FormulaC22H19BrClN3O
Molecular Weight456.77 g/mol
Exact Mass455.04
IUPAC Name2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC(=O)c2ccc(Cl)cc2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C22H18ClN3O.BrH/c23-18-12-10-17(11-13-18)21(27)15-26-20-9-5-4-8-19(20)25(22(26)24)14-16-6-2-1-3-7-16;/h1-13,24H,14-15H2;1H/b24-22-;
InChIKeyPXSKAKIHAFDBJW-WKKHQKTCSA-N
XLogP5.08
TPSA50.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.77
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(4-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide
CID 15944760
2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid
CID 780937
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-hydroxy-3,5-dimethylphenyl)ethanone;hydrobromide
CID 22930586
2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone
CID 3124402
N-[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl]-N-methylacetamide;hydrobromide
CID 157482522
2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone
CID 4022529
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(furan-2-yl)ethanone
CID 742705
2-[3-[2-[(4-bromophenyl)methyl-methylamino]ethyl]-2-iminobenzimidazol-1-yl]-1-(4-chlorophenyl)ethanone
CID 58985909
3-benzyl-2-iminobenzimidazole-1-carboxylic acid
CID 22930573
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone
CID 22930542
4-[[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl-methylamino]methyl]benzonitrile
CID 71178504
1-(4-chlorophenyl)-2-(2-imino-3,4-dimethylbenzimidazol-1-yl)ethanone
CID 25008271

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide?
The IUPAC name of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide (CID 44889187) is 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide?
The canonical SMILES for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide is Br.[H]/N=c1\n(CC(=O)c2ccc(Cl)cc2)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide?
The InChIKey is PXSKAKIHAFDBJW-WKKHQKTCSA-N. The full InChI is InChI=1S/C22H18ClN3O.BrH/c23-18-12-10-17(11-13-18)21(27)15-26-20-9-5-4-8-19(20)25(22(26)24)14-16-6-2-1-3-7-16;/h1-13,24H,14-15H2;1H/b24-22-;.
What are the key properties of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide?
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide has a molecular weight of 456.77 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide is sourced from PubChem (CID 44889187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).