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

C17H16ClNO3 — CID 2128159

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClNO3/c1-12-3-2-4-14(9-12)17(21)22-11-16(20)19-10-13-5-7-15(18)8-6-13/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyAUJBECVZNVHWMP-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.12
Rot. Bonds5

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

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylbenzoate (PubChem CID 2128159) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylbenzoate
PubChem CID2128159
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClNO3/c1-12-3-2-4-14(9-12)17(21)22-11-16(20)19-10-13-5-7-15(18)8-6-13/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyAUJBECVZNVHWMP-UHFFFAOYSA-N
XLogP3.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzamidoethyl Benzoate
CID 5131781
[2-(Cyclohexylmethylamino)-2-oxoethyl] 4-chlorobenzoate
CID 2352738
[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 2363527
[(2-Phenylethyl)carbamoyl]methyl 3,4-dimethylbenzoate
CID 2715809
[1-(Cyclohexylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 4782886
[2-Oxo-2-(1-phenylethylamino)ethyl] 3,4-dimethylbenzoate
CID 4802847
(2R)-N-[(1S)-1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2-methoxy-2-phenylacetamide
CID 24955187
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]benzamide;hydrochloride
CID 66976494
(2-Chloro-6-fluorophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 954137
[2-(4-Benzylpiperazin-1-yl)-2-oxoethyl] 4-chlorobenzoate
CID 2360821
(2,6-Dichlorophenyl)methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 2366906
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chlorobenzoate
CID 2381042

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylbenzoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylbenzoate (CID 2128159) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)c1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylbenzoate?
The InChIKey is AUJBECVZNVHWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-12-3-2-4-14(9-12)17(21)22-11-16(20)19-10-13-5-7-15(18)8-6-13/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylbenzoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylbenzoate has a molecular weight of 317.77 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylbenzoate is sourced from PubChem (CID 2128159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).