[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate

C24H20ClN3O4 — CID 23802588

IUPAC[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C24H20ClN3O4/c1-14-10-20(21(31-2)12-17(14)25)26-22(29)13-32-24(30)16-8-9-18-19(11-16)28-23(27-18)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyDKIWSBPDXQNAQG-UHFFFAOYSA-N
MW449.89 g/mol
LogP5.00
Rot. Bonds6

About [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate (PubChem CID 23802588) has the molecular formula C24H20ClN3O4 and a molecular weight of 449.89 g/mol. Its IUPAC name is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
PubChem CID23802588
Molecular FormulaC24H20ClN3O4
Molecular Weight449.89 g/mol
Exact Mass449.11
IUPAC Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C24H20ClN3O4/c1-14-10-20(21(31-2)12-17(14)25)26-22(29)13-32-24(30)16-8-9-18-19(11-16)28-23(27-18)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyDKIWSBPDXQNAQG-UHFFFAOYSA-N
XLogP5.00
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23943546
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23915586
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23915587
[2-(4-acetamidoanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23802651
[2-(3-methoxyanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23859790
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23859782
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 23773445
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2636872
[2-(4-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744300
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23915819
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 7891604
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23943644

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate?
The IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate (CID 23802588) is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate is COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1.
What is the InChIKey of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate?
The InChIKey is DKIWSBPDXQNAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4/c1-14-10-20(21(31-2)12-17(14)25)26-22(29)13-32-24(30)16-8-9-18-19(11-16)28-23(27-18)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate?
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate has a molecular weight of 449.89 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23802588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).