N-[1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide

C25H22ClN3O3 — CID 17010239

IUPACN-[1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(C)c2nc3ccccc3n2CC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H22ClN3O3/c1-16(27-25(31)18-6-5-7-20(14-18)32-2)24-28-21-8-3-4-9-22(21)29(24)15-23(30)17-10-12-19(26)13-11-17/h3-14,16H,15H2,1-2H3,(H,27,31)
InChIKeyBTJCLVQAQOCPHN-UHFFFAOYSA-N
MW447.92 g/mol
LogP5.07
Rot. Bonds7

About N-[1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide

N-[1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide (PubChem CID 17010239) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is N-[1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
PubChem CID17010239
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC NameN-[1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(C)c2nc3ccccc3n2CC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H22ClN3O3/c1-16(27-25(31)18-6-5-7-20(14-18)32-2)24-28-21-8-3-4-9-22(21)29(24)15-23(30)17-10-12-19(26)13-11-17/h3-14,16H,15H2,1-2H3,(H,27,31)
InChIKeyBTJCLVQAQOCPHN-UHFFFAOYSA-N
XLogP5.07
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-N-[1-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 17010126
N-[1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
CID 17010116
N-[1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 16972817
3-methoxy-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]benzamide
CID 17010214
3-methoxy-N-[1-(1-prop-2-ynylbenzimidazol-2-yl)ethyl]benzamide
CID 17010092
3-methoxy-N-[1-(1-prop-2-enylbenzimidazol-2-yl)ethyl]benzamide
CID 17010091
N-[1-(1-decylbenzimidazol-2-yl)ethyl]-3-methoxybenzamide
CID 17010101
N-[1-(1-heptylbenzimidazol-2-yl)ethyl]-3-methoxybenzamide
CID 17010098
3-methoxy-N-[1-(1-methylbenzimidazol-2-yl)ethyl]benzamide
CID 17010086
methyl 2-[2-[1-[(4-methoxybenzoyl)amino]ethyl]benzimidazol-1-yl]acetate
CID 17009764
N-[(1S)-1-(1-benzylbenzimidazol-2-yl)ethyl]-4-chlorobenzamide
CID 7007721
3-bromo-N-[1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 17010283

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide?
The IUPAC name of N-[1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide (CID 17010239) is N-[1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide is COc1cccc(C(=O)NC(C)c2nc3ccccc3n2CC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide?
The InChIKey is BTJCLVQAQOCPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-16(27-25(31)18-6-5-7-20(14-18)32-2)24-28-21-8-3-4-9-22(21)29(24)15-23(30)17-10-12-19(26)13-11-17/h3-14,16H,15H2,1-2H3,(H,27,31).
What are the key properties of N-[1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide?
N-[1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide has a molecular weight of 447.92 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 17010239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).