[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 2-chlorobenzoate

C18H18ClNO4 — CID 46860365

IUPAC[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 2-chlorobenzoate
SMILESCOc1cccc(C(C)NC(=O)COC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C18H18ClNO4/c1-12(13-6-5-7-14(10-13)23-2)20-17(21)11-24-18(22)15-8-3-4-9-16(15)19/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyJWKBGBYQANAXIB-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.38
Rot. Bonds6

About [2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 2-chlorobenzoate

[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 2-chlorobenzoate (PubChem CID 46860365) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is [2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 2-chlorobenzoate
PubChem CID46860365
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 2-chlorobenzoate
SMILESCOc1cccc(C(C)NC(=O)COC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C18H18ClNO4/c1-12(13-6-5-7-14(10-13)23-2)20-17(21)11-24-18(22)15-8-3-4-9-16(15)19/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyJWKBGBYQANAXIB-UHFFFAOYSA-N
XLogP3.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 95181228
[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 50929753
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775527
[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 50929606
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7485284
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2,4-dimethoxybenzoate
CID 2505113
[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 95181203
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529508
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775473
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775944
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7866504
[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 50929744

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 2-chlorobenzoate?
The IUPAC name of [2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 2-chlorobenzoate (CID 46860365) is [2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 2-chlorobenzoate.
What is the SMILES notation for [2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 2-chlorobenzoate?
The canonical SMILES for [2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 2-chlorobenzoate is COc1cccc(C(C)NC(=O)COC(=O)c2ccccc2Cl)c1.
What is the InChIKey of [2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 2-chlorobenzoate?
The InChIKey is JWKBGBYQANAXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-12(13-6-5-7-14(10-13)23-2)20-17(21)11-24-18(22)15-8-3-4-9-16(15)19/h3-10,12H,11H2,1-2H3,(H,20,21).
What are the key properties of [2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 2-chlorobenzoate?
[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 2-chlorobenzoate has a molecular weight of 347.80 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 2-chlorobenzoate is sourced from PubChem (CID 46860365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).