[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate

C18H17ClN2O4 — CID 2582191

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H17ClN2O4/c1-12(22)21-16-4-2-3-14(9-16)18(24)25-11-17(23)20-10-13-5-7-15(19)8-6-13/h2-9H,10-11H2,1H3,(H,20,23)(H,21,22)
InChIKeyCPVFJSOZBCRPIJ-UHFFFAOYSA-N
MW360.80 g/mol
LogP2.77
Rot. Bonds6

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate (PubChem CID 2582191) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate
PubChem CID2582191
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H17ClN2O4/c1-12(22)21-16-4-2-3-14(9-16)18(24)25-11-17(23)20-10-13-5-7-15(19)8-6-13/h2-9H,10-11H2,1H3,(H,20,23)(H,21,22)
InChIKeyCPVFJSOZBCRPIJ-UHFFFAOYSA-N
XLogP2.77
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate
CID 2582048
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-pyrrol-1-ylbenzoate
CID 55394483
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2506002
N-[3-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetamide
CID 108884075
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7716680
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 28566936
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821139
N'-(3-acetamidophenyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7584730
2-(3-acetylphenoxy)-N-[(4-chlorophenyl)methyl]acetamide
CID 2616931
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-acetamidobenzoate
CID 9491527

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate (CID 2582191) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)c1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate?
The InChIKey is CPVFJSOZBCRPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-12(22)21-16-4-2-3-14(9-16)18(24)25-11-17(23)20-10-13-5-7-15(19)8-6-13/h2-9H,10-11H2,1H3,(H,20,23)(H,21,22).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate has a molecular weight of 360.80 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate is sourced from PubChem (CID 2582191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).