methyl 1-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]benzimidazole-5-carboxylate

C27H27ClN4O3 — CID 4915435

IUPACmethyl 1-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1ccc(C(=O)NCCN(C)C)cc1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H27ClN4O3/c1-31(2)15-14-29-26(33)20-8-6-19(7-9-20)25-30-23-16-21(27(34)35-3)10-13-24(23)32(25)17-18-4-11-22(28)12-5-18/h4-13,16H,14-15,17H2,1-3H3,(H,29,33)
InChIKeyCMXYDSWXWPPUHM-UHFFFAOYSA-N
MW490.99 g/mol
LogP4.48
Rot. Bonds8

About methyl 1-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]benzimidazole-5-carboxylate

methyl 1-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]benzimidazole-5-carboxylate (PubChem CID 4915435) has the molecular formula C27H27ClN4O3 and a molecular weight of 490.99 g/mol. Its IUPAC name is methyl 1-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]benzimidazole-5-carboxylate
PubChem CID4915435
Molecular FormulaC27H27ClN4O3
Molecular Weight490.99 g/mol
Exact Mass490.18
IUPAC Namemethyl 1-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1ccc(C(=O)NCCN(C)C)cc1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H27ClN4O3/c1-31(2)15-14-29-26(33)20-8-6-19(7-9-20)25-30-23-16-21(27(34)35-3)10-13-24(23)32(25)17-18-4-11-22(28)12-5-18/h4-13,16H,14-15,17H2,1-3H3,(H,29,33)
InChIKeyCMXYDSWXWPPUHM-UHFFFAOYSA-N
XLogP4.48
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate
CID 4915364
4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-N-[2-(diethylamino)ethyl]benzamide
CID 4915131
1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide
CID 4915611
methyl 1-[(4-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 134360348
methyl 2-chloro-1-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylate
CID 67276827
methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate
CID 155599061
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
1-benzyl-N-[2-(4-chlorophenyl)ethyl]-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 53005123
4-chloro-N-[2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 4754980
methyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 84571429
methyl 4-[1-[(4-methoxyphenyl)methyl]-5-[4-(2-pyrrolidin-1-ylethylcarbamoylamino)phenyl]benzimidazol-2-yl]benzoate
CID 154730091
5-chloro-1-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]indole-3-carboxamide
CID 10620409

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]benzimidazole-5-carboxylate (CID 4915435) is methyl 1-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1ccc(C(=O)NCCN(C)C)cc1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 1-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]benzimidazole-5-carboxylate?
The InChIKey is CMXYDSWXWPPUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O3/c1-31(2)15-14-29-26(33)20-8-6-19(7-9-20)25-30-23-16-21(27(34)35-3)10-13-24(23)32(25)17-18-4-11-22(28)12-5-18/h4-13,16H,14-15,17H2,1-3H3,(H,29,33).
What are the key properties of methyl 1-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]benzimidazole-5-carboxylate?
methyl 1-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]benzimidazole-5-carboxylate has a molecular weight of 490.99 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 4915435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).