4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-N-[2-(diethylamino)ethyl]benzamide

C27H27Cl3N4O — CID 4915131

IUPAC4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-N-[2-(diethylamino)ethyl]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(-c2nc3cc(Cl)c(Cl)cc3n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H27Cl3N4O/c1-3-33(4-2)14-13-31-27(35)20-9-7-19(8-10-20)26-32-24-15-22(29)23(30)16-25(24)34(26)17-18-5-11-21(28)12-6-18/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H,31,35)
InChIKeyQHDTYTKFBKSJOO-UHFFFAOYSA-N
MW529.90 g/mol
LogP6.78
Rot. Bonds9

About 4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-N-[2-(diethylamino)ethyl]benzamide

4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-N-[2-(diethylamino)ethyl]benzamide (PubChem CID 4915131) has the molecular formula C27H27Cl3N4O and a molecular weight of 529.90 g/mol. Its IUPAC name is 4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-N-[2-(diethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-N-[2-(diethylamino)ethyl]benzamide
PubChem CID4915131
Molecular FormulaC27H27Cl3N4O
Molecular Weight529.90 g/mol
Exact Mass528.13
IUPAC Name4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-N-[2-(diethylamino)ethyl]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(-c2nc3cc(Cl)c(Cl)cc3n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H27Cl3N4O/c1-3-33(4-2)14-13-31-27(35)20-9-7-19(8-10-20)26-32-24-15-22(29)23(30)16-25(24)34(26)17-18-5-11-21(28)12-6-18/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H,31,35)
InChIKeyQHDTYTKFBKSJOO-UHFFFAOYSA-N
XLogP6.78
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.90
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]benzimidazole-5-carboxylate
CID 4915435
[4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 4915135
4-(5,6-dichloro-1-propan-2-ylbenzimidazol-2-yl)-N-[2-(propan-2-ylamino)ethyl]benzamide;dihydrochloride
CID 11752496
N-[2-(diethylamino)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891183
methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate
CID 4915364
5-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]furan-2-carboxamide
CID 29368987
4-chloro-N-[2-[(4-chlorobenzoyl)-ethylamino]ethyl]benzamide
CID 4570417
N-[2-(diethylamino)ethyl]-4-[6-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]pyrimidin-4-yl]benzamide
CID 11081863
4-chloro-N-[2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 4754980
4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-[2-(diethylamino)ethyl]benzamide
CID 21008701
4-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]aniline
CID 92635754
5,6-dichloro-1-[(4-chlorophenyl)methyl]-2-(5-methylfuran-2-yl)benzimidazole
CID 129161938

Frequently Asked Questions

What is the IUPAC name of 4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-N-[2-(diethylamino)ethyl]benzamide?
The IUPAC name of 4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-N-[2-(diethylamino)ethyl]benzamide (CID 4915131) is 4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-N-[2-(diethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-N-[2-(diethylamino)ethyl]benzamide?
The canonical SMILES for 4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-N-[2-(diethylamino)ethyl]benzamide is CCN(CC)CCNC(=O)c1ccc(-c2nc3cc(Cl)c(Cl)cc3n2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-N-[2-(diethylamino)ethyl]benzamide?
The InChIKey is QHDTYTKFBKSJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl3N4O/c1-3-33(4-2)14-13-31-27(35)20-9-7-19(8-10-20)26-32-24-15-22(29)23(30)16-25(24)34(26)17-18-5-11-21(28)12-6-18/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H,31,35).
What are the key properties of 4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-N-[2-(diethylamino)ethyl]benzamide?
4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-N-[2-(diethylamino)ethyl]benzamide has a molecular weight of 529.90 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-N-[2-(diethylamino)ethyl]benzamide is sourced from PubChem (CID 4915131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).