[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate

C17H17ClN2O4 — CID 7968009

IUPAC[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCOc1cccc(CNC(=O)COC(=O)c2ccc(Cl)c(N)c2)c1
InChIInChI=1S/C17H17ClN2O4/c1-23-13-4-2-3-11(7-13)9-20-16(21)10-24-17(22)12-5-6-14(18)15(19)8-12/h2-8H,9-10,19H2,1H3,(H,20,21)
InChIKeyXJZAJLMYDZKFRT-UHFFFAOYSA-N
MW348.79 g/mol
LogP2.40
Rot. Bonds6

About [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 7968009) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID7968009
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCOc1cccc(CNC(=O)COC(=O)c2ccc(Cl)c(N)c2)c1
InChIInChI=1S/C17H17ClN2O4/c1-23-13-4-2-3-11(7-13)9-20-16(21)10-24-17(22)12-5-6-14(18)15(19)8-12/h2-8H,9-10,19H2,1H3,(H,20,21)
InChIKeyXJZAJLMYDZKFRT-UHFFFAOYSA-N
XLogP2.40
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776937
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate
CID 7514894
[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 3-amino-4-chlorobenzoate
CID 9079285
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875944
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7471723
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7260858
[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860539
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35188381
[2-[(4-ethylphenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860529
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960612
[2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 4803829
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 18141819

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 7968009) is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate is COc1cccc(CNC(=O)COC(=O)c2ccc(Cl)c(N)c2)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is XJZAJLMYDZKFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-23-13-4-2-3-11(7-13)9-20-16(21)10-24-17(22)12-5-6-14(18)15(19)8-12/h2-8H,9-10,19H2,1H3,(H,20,21).
What are the key properties of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 348.79 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 7968009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).