N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-2-(4-methyl-3H-benzimidazol-1-ium-1-yl)-3-oxopropanamide

C25H23ClN3O3+ — CID 59943172

IUPACN-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-2-(4-methyl-3H-benzimidazol-1-ium-1-yl)-3-oxopropanamide
SMILESCOc1ccc(C(=O)C(C(=O)Nc2cc(C)ccc2Cl)[n+]2c[nH]c3c(C)cccc32)cc1
InChIInChI=1S/C25H22ClN3O3/c1-15-7-12-19(26)20(13-15)28-25(31)23(24(30)17-8-10-18(32-3)11-9-17)29-14-27-22-16(2)5-4-6-21(22)29/h4-14,23H,1-3H3,(H,28,31)/p+1
InChIKeyIXBYQFYOPYVLSD-UHFFFAOYSA-O
MW448.93 g/mol
LogP4.80
Rot. Bonds6

About N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-2-(4-methyl-3H-benzimidazol-1-ium-1-yl)-3-oxopropanamide

N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-2-(4-methyl-3H-benzimidazol-1-ium-1-yl)-3-oxopropanamide (PubChem CID 59943172) has the molecular formula C25H23ClN3O3+ and a molecular weight of 448.93 g/mol. Its IUPAC name is N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-2-(4-methyl-3H-benzimidazol-1-ium-1-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-2-(4-methyl-3H-benzimidazol-1-ium-1-yl)-3-oxopropanamide
PubChem CID59943172
Molecular FormulaC25H23ClN3O3+
Molecular Weight448.93 g/mol
Exact Mass448.14
IUPAC NameN-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-2-(4-methyl-3H-benzimidazol-1-ium-1-yl)-3-oxopropanamide
SMILESCOc1ccc(C(=O)C(C(=O)Nc2cc(C)ccc2Cl)[n+]2c[nH]c3c(C)cccc32)cc1
InChIInChI=1S/C25H22ClN3O3/c1-15-7-12-19(26)20(13-15)28-25(31)23(24(30)17-8-10-18(32-3)11-9-17)29-14-27-22-16(2)5-4-6-21(22)29/h4-14,23H,1-3H3,(H,28,31)/p+1
InChIKeyIXBYQFYOPYVLSD-UHFFFAOYSA-O
XLogP4.80
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-2-(4-methyl-3H-benzimidazol-1-ium-1-yl)-3-oxopropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[1-(2-chloro-5-methylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]sulfanylprop-2-enoate
CID 59899955
3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)but-3-en-1-one
CID 2291357
2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-3-oxopropanamide
CID 20822654
3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 818487
N'-(2-chloro-5-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 121478703
N-(2-chloro-5-methylphenyl)-2-(4-ethynoxy-2,5-dioxo-3-penta-2,4-diynylimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanamide
CID 23522583
methyl 4-chloro-3-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]benzoate
CID 98667710
2-bromo-N-(2-chloro-5-nitrophenyl)-3-(4-methoxyphenyl)-3-oxopropanamide
CID 20660513
1-N,3-N-bis(2-chloro-5-methylphenyl)benzene-1,3-dicarboxamide
CID 4179240
(2R)-N-(2,5-dimethylphenyl)-2-(4-methoxyphenoxy)propanamide
CID 719385
methyl 4-chloro-3-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzoate
CID 30396160
(2R)-N-(2,5-dimethylphenyl)-2-(4-methoxyphenoxy)butanamide
CID 42082545

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-2-(4-methyl-3H-benzimidazol-1-ium-1-yl)-3-oxopropanamide?
The IUPAC name of N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-2-(4-methyl-3H-benzimidazol-1-ium-1-yl)-3-oxopropanamide (CID 59943172) is N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-2-(4-methyl-3H-benzimidazol-1-ium-1-yl)-3-oxopropanamide.
What is the SMILES notation for N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-2-(4-methyl-3H-benzimidazol-1-ium-1-yl)-3-oxopropanamide?
The canonical SMILES for N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-2-(4-methyl-3H-benzimidazol-1-ium-1-yl)-3-oxopropanamide is COc1ccc(C(=O)C(C(=O)Nc2cc(C)ccc2Cl)[n+]2c[nH]c3c(C)cccc32)cc1.
What is the InChIKey of N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-2-(4-methyl-3H-benzimidazol-1-ium-1-yl)-3-oxopropanamide?
The InChIKey is IXBYQFYOPYVLSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22ClN3O3/c1-15-7-12-19(26)20(13-15)28-25(31)23(24(30)17-8-10-18(32-3)11-9-17)29-14-27-22-16(2)5-4-6-21(22)29/h4-14,23H,1-3H3,(H,28,31)/p+1.
What are the key properties of N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-2-(4-methyl-3H-benzimidazol-1-ium-1-yl)-3-oxopropanamide?
N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-2-(4-methyl-3H-benzimidazol-1-ium-1-yl)-3-oxopropanamide has a molecular weight of 448.93 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-2-(4-methyl-3H-benzimidazol-1-ium-1-yl)-3-oxopropanamide is sourced from PubChem (CID 59943172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).