N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzamide

C26H25BrN4O2 — CID 58986166

IUPACN-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzamide
SMILES[H]/N=c1\n(CCCN(C)C(=O)c2ccccc2)c2ccccc2n1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C26H25BrN4O2/c1-29(25(33)20-8-3-2-4-9-20)16-7-17-30-22-10-5-6-11-23(22)31(26(30)28)18-24(32)19-12-14-21(27)15-13-19/h2-6,8-15,28H,7,16-18H2,1H3/b28-26+
InChIKeyIZLSXAZONDOFEX-BYCLXTJYSA-N
MW505.42 g/mol
LogP4.73
Rot. Bonds8

About N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzamide

N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzamide (PubChem CID 58986166) has the molecular formula C26H25BrN4O2 and a molecular weight of 505.42 g/mol. Its IUPAC name is N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzamide
PubChem CID58986166
Molecular FormulaC26H25BrN4O2
Molecular Weight505.42 g/mol
Exact Mass504.12
IUPAC NameN-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzamide
SMILES[H]/N=c1\n(CCCN(C)C(=O)c2ccccc2)c2ccccc2n1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C26H25BrN4O2/c1-29(25(33)20-8-3-2-4-9-20)16-7-17-30-22-10-5-6-11-23(22)31(26(30)28)18-24(32)19-12-14-21(27)15-13-19/h2-6,8-15,28H,7,16-18H2,1H3/b28-26+
InChIKeyIZLSXAZONDOFEX-BYCLXTJYSA-N
XLogP4.73
TPSA71.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-4-chloro-N-methylbenzamide
CID 58986112
2-[3-[2-[(4-bromophenyl)methyl-methylamino]ethyl]-2-iminobenzimidazol-1-yl]-1-(4-chlorophenyl)ethanone
CID 58985909
3-N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 58986173
N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 58986046
N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N,1-dimethylpyrrole-2-carboxamide
CID 58986204
1-(3,5-difluorophenyl)-2-(2-imino-3-propylbenzimidazol-1-yl)ethanone
CID 118052875
2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone
CID 745106
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide
CID 44889187
2-(3-amino-2-iminobenzimidazol-1-yl)-1-(4-methylphenyl)ethanone;hydrobromide
CID 23724302
1-(4-ethylphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone
CID 86579058
methyl 2-[4-[2-(3-hexadecyl-2-iminobenzimidazol-1-yl)acetyl]phenoxy]acetate
CID 3254270
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-heptyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide
CID 44889171

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzamide?
The IUPAC name of N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzamide (CID 58986166) is N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzamide.
What is the SMILES notation for N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzamide?
The canonical SMILES for N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzamide is [H]/N=c1\n(CCCN(C)C(=O)c2ccccc2)c2ccccc2n1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzamide?
The InChIKey is IZLSXAZONDOFEX-BYCLXTJYSA-N. The full InChI is InChI=1S/C26H25BrN4O2/c1-29(25(33)20-8-3-2-4-9-20)16-7-17-30-22-10-5-6-11-23(22)31(26(30)28)18-24(32)19-12-14-21(27)15-13-19/h2-6,8-15,28H,7,16-18H2,1H3/b28-26+.
What are the key properties of N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzamide?
N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzamide has a molecular weight of 505.42 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzamide is sourced from PubChem (CID 58986166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).