[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate

C24H20ClN3O3 — CID 23802896

IUPAC[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccccc2-c2nc3ccccc3[nH]2)cc1Cl
InChIInChI=1S/C24H20ClN3O3/c1-14-11-12-16(13-19(14)25)26-23(29)15(2)31-24(30)18-8-4-3-7-17(18)22-27-20-9-5-6-10-21(20)28-22/h3-13,15H,1-2H3,(H,26,29)(H,27,28)
InChIKeyYWSYBLGZJFKCCZ-UHFFFAOYSA-N
MW433.90 g/mol
LogP5.38
Rot. Bonds5

About [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate

[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate (PubChem CID 23802896) has the molecular formula C24H20ClN3O3 and a molecular weight of 433.90 g/mol. Its IUPAC name is [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
PubChem CID23802896
Molecular FormulaC24H20ClN3O3
Molecular Weight433.90 g/mol
Exact Mass433.12
IUPAC Name[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccccc2-c2nc3ccccc3[nH]2)cc1Cl
InChIInChI=1S/C24H20ClN3O3/c1-14-11-12-16(13-19(14)25)26-23(29)15(2)31-24(30)18-8-4-3-7-17(18)22-27-20-9-5-6-10-21(20)28-22/h3-13,15H,1-2H3,(H,26,29)(H,27,28)
InChIKeyYWSYBLGZJFKCCZ-UHFFFAOYSA-N
XLogP5.38
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.90
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23999646
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23860093
[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 4225660
[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23774081
[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23944155
[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23888074
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-chloro-2-methylphenoxy)propanamide
CID 3413795
(1-oxo-1-phenothiazin-10-ylpropan-2-yl) 2-(1H-benzimidazol-2-yl)benzoate
CID 23803140
2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)butanamide
CID 23942332
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 25037136
[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23860352
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
The IUPAC name of [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate (CID 23802896) is [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate.
What is the SMILES notation for [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
The canonical SMILES for [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate is Cc1ccc(NC(=O)C(C)OC(=O)c2ccccc2-c2nc3ccccc3[nH]2)cc1Cl.
What is the InChIKey of [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
The InChIKey is YWSYBLGZJFKCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3/c1-14-11-12-16(13-19(14)25)26-23(29)15(2)31-24(30)18-8-4-3-7-17(18)22-27-20-9-5-6-10-21(20)28-22/h3-13,15H,1-2H3,(H,26,29)(H,27,28).
What are the key properties of [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate has a molecular weight of 433.90 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate is sourced from PubChem (CID 23802896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).