2-[3-[2-[(4-bromophenyl)methyl-methylamino]ethyl]-2-iminobenzimidazol-1-yl]-1-(4-chlorophenyl)ethanone

C25H24BrClN4O — CID 58985909

IUPAC2-[3-[2-[(4-bromophenyl)methyl-methylamino]ethyl]-2-iminobenzimidazol-1-yl]-1-(4-chlorophenyl)ethanone
SMILES[H]/N=c1\n(CCN(C)Cc2ccc(Br)cc2)c2ccccc2n1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H24BrClN4O/c1-29(16-18-6-10-20(26)11-7-18)14-15-30-22-4-2-3-5-23(22)31(25(30)28)17-24(32)19-8-12-21(27)13-9-19/h2-13,28H,14-17H2,1H3/b28-25+
InChIKeyWXSQWKBLWDXBEK-AZPGRJICSA-N
MW511.85 g/mol
LogP5.35
Rot. Bonds8

About 2-[3-[2-[(4-bromophenyl)methyl-methylamino]ethyl]-2-iminobenzimidazol-1-yl]-1-(4-chlorophenyl)ethanone

2-[3-[2-[(4-bromophenyl)methyl-methylamino]ethyl]-2-iminobenzimidazol-1-yl]-1-(4-chlorophenyl)ethanone (PubChem CID 58985909) has the molecular formula C25H24BrClN4O and a molecular weight of 511.85 g/mol. Its IUPAC name is 2-[3-[2-[(4-bromophenyl)methyl-methylamino]ethyl]-2-iminobenzimidazol-1-yl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[3-[2-[(4-bromophenyl)methyl-methylamino]ethyl]-2-iminobenzimidazol-1-yl]-1-(4-chlorophenyl)ethanone
PubChem CID58985909
Molecular FormulaC25H24BrClN4O
Molecular Weight511.85 g/mol
Exact Mass510.08
IUPAC Name2-[3-[2-[(4-bromophenyl)methyl-methylamino]ethyl]-2-iminobenzimidazol-1-yl]-1-(4-chlorophenyl)ethanone
SMILES[H]/N=c1\n(CCN(C)Cc2ccc(Br)cc2)c2ccccc2n1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H24BrClN4O/c1-29(16-18-6-10-20(26)11-7-18)14-15-30-22-4-2-3-5-23(22)31(25(30)28)17-24(32)19-8-12-21(27)13-9-19/h2-13,28H,14-17H2,1H3/b28-25+
InChIKeyWXSQWKBLWDXBEK-AZPGRJICSA-N
XLogP5.35
TPSA54.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.85
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(4-bromophenyl)methyl-methylamino]ethyl]-2-iminobenzimidazol-1-yl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[3-[2-[(4-bromophenyl)methyl-methylamino]ethyl]-2-iminobenzimidazol-1-yl]-1-(4-chlorophenyl)ethanone (CID 58985909) is 2-[3-[2-[(4-bromophenyl)methyl-methylamino]ethyl]-2-iminobenzimidazol-1-yl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[3-[2-[(4-bromophenyl)methyl-methylamino]ethyl]-2-iminobenzimidazol-1-yl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[3-[2-[(4-bromophenyl)methyl-methylamino]ethyl]-2-iminobenzimidazol-1-yl]-1-(4-chlorophenyl)ethanone is [H]/N=c1\n(CCN(C)Cc2ccc(Br)cc2)c2ccccc2n1CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[2-[(4-bromophenyl)methyl-methylamino]ethyl]-2-iminobenzimidazol-1-yl]-1-(4-chlorophenyl)ethanone?
The InChIKey is WXSQWKBLWDXBEK-AZPGRJICSA-N. The full InChI is InChI=1S/C25H24BrClN4O/c1-29(16-18-6-10-20(26)11-7-18)14-15-30-22-4-2-3-5-23(22)31(25(30)28)17-24(32)19-8-12-21(27)13-9-19/h2-13,28H,14-17H2,1H3/b28-25+.
What are the key properties of 2-[3-[2-[(4-bromophenyl)methyl-methylamino]ethyl]-2-iminobenzimidazol-1-yl]-1-(4-chlorophenyl)ethanone?
2-[3-[2-[(4-bromophenyl)methyl-methylamino]ethyl]-2-iminobenzimidazol-1-yl]-1-(4-chlorophenyl)ethanone has a molecular weight of 511.85 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(4-bromophenyl)methyl-methylamino]ethyl]-2-iminobenzimidazol-1-yl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 58985909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).