N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-4-chloro-N-methylbenzamide

C26H23BrCl2N4O2 — CID 58986112

IUPACN-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-4-chloro-N-methylbenzamide
SMILES[H]/N=c1\n(CC(=O)c2ccc(Br)cc2)c2cccc(Cl)c2n1CCCN(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H23BrCl2N4O2/c1-31(25(35)18-8-12-20(28)13-9-18)14-3-15-32-24-21(29)4-2-5-22(24)33(26(32)30)16-23(34)17-6-10-19(27)11-7-17/h2,4-13,30H,3,14-16H2,1H3/b30-26-
InChIKeyVYXFCUUAZNVCMP-BXVZCJGGSA-N
MW574.31 g/mol
LogP6.04
Rot. Bonds8

About N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-4-chloro-N-methylbenzamide

N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-4-chloro-N-methylbenzamide (PubChem CID 58986112) has the molecular formula C26H23BrCl2N4O2 and a molecular weight of 574.31 g/mol. Its IUPAC name is N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-4-chloro-N-methylbenzamide.

Molecular Properties

Compound NameN-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-4-chloro-N-methylbenzamide
PubChem CID58986112
Molecular FormulaC26H23BrCl2N4O2
Molecular Weight574.31 g/mol
Exact Mass572.04
IUPAC NameN-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-4-chloro-N-methylbenzamide
SMILES[H]/N=c1\n(CC(=O)c2ccc(Br)cc2)c2cccc(Cl)c2n1CCCN(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H23BrCl2N4O2/c1-31(25(35)18-8-12-20(28)13-9-18)14-3-15-32-24-21(29)4-2-5-22(24)33(26(32)30)16-23(34)17-6-10-19(27)11-7-17/h2,4-13,30H,3,14-16H2,1H3/b30-26-
InChIKeyVYXFCUUAZNVCMP-BXVZCJGGSA-N
XLogP6.04
TPSA71.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.31
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 58986046
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,1-dimethylpyrrole-2-carboxamide
CID 58986204
N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzamide
CID 58986166
2-[4-chloro-2-imino-3-(2-methoxyethyl)benzimidazol-1-yl]-1-(4-chlorophenyl)ethanone
CID 58985905
2-[3-[2-[(4-bromophenyl)methyl-methylamino]ethyl]-2-iminobenzimidazol-1-yl]-1-(4-chlorophenyl)ethanone
CID 58985909
2-(4-chloro-3-ethyl-2-iminobenzimidazol-1-yl)-1-(4-methylphenyl)ethanone
CID 143514549
azane;N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzenesulfonamide;7-chloro-1-[3-(methylamino)propyl]benzimidazol-2-amine;hydrobromide;dihydrochloride
CID 161112731
N-[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl]-N-methylacetamide;hydrobromide
CID 157482522
1-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-imino-3-methylbenzimidazol-1-yl]ethanone
CID 58985948
N-[2-[7-chloro-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl]-N-methyl-2-phenylacetamide
CID 58986213
1-(4-chlorophenyl)-2-(2-imino-3,4-dimethylbenzimidazol-1-yl)ethanone
CID 25008271

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-4-chloro-N-methylbenzamide?
The IUPAC name of N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-4-chloro-N-methylbenzamide (CID 58986112) is N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-4-chloro-N-methylbenzamide.
What is the SMILES notation for N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-4-chloro-N-methylbenzamide?
The canonical SMILES for N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-4-chloro-N-methylbenzamide is [H]/N=c1\n(CC(=O)c2ccc(Br)cc2)c2cccc(Cl)c2n1CCCN(C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-4-chloro-N-methylbenzamide?
The InChIKey is VYXFCUUAZNVCMP-BXVZCJGGSA-N. The full InChI is InChI=1S/C26H23BrCl2N4O2/c1-31(25(35)18-8-12-20(28)13-9-18)14-3-15-32-24-21(29)4-2-5-22(24)33(26(32)30)16-23(34)17-6-10-19(27)11-7-17/h2,4-13,30H,3,14-16H2,1H3/b30-26-.
What are the key properties of N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-4-chloro-N-methylbenzamide?
N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-4-chloro-N-methylbenzamide has a molecular weight of 574.31 g/mol, XLogP of 6.04, 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]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-4-chloro-N-methylbenzamide is sourced from PubChem (CID 58986112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).