methyl 4-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate

C18H19ClN2O3 — CID 59991850

IUPACmethyl 4-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNCCc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H19ClN2O3/c1-24-18(23)14-5-7-16(8-6-14)21-17(22)12-20-10-9-13-3-2-4-15(19)11-13/h2-8,11,20H,9-10,12H2,1H3,(H,21,22)
InChIKeyGSJXCTRAOJFTJE-UHFFFAOYSA-N
MW346.81 g/mol
LogP2.90
Rot. Bonds7

About methyl 4-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate

methyl 4-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate (PubChem CID 59991850) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is methyl 4-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate
PubChem CID59991850
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Namemethyl 4-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNCCc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H19ClN2O3/c1-24-18(23)14-5-7-16(8-6-14)21-17(22)12-20-10-9-13-3-2-4-15(19)11-13/h2-8,11,20H,9-10,12H2,1H3,(H,21,22)
InChIKeyGSJXCTRAOJFTJE-UHFFFAOYSA-N
XLogP2.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidophenyl)-2-[2-(3-chlorophenyl)ethylamino]acetamide
CID 109006756
methyl 4-chloro-3-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate
CID 109006759
2-[2-(3-chlorophenyl)ethylamino]-N-(3,4-dimethylphenyl)acetamide
CID 109006709
ethyl 4-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108952593
N-(4-methoxyphenyl)-2-[2-(3-methoxyphenyl)ethylamino]acetamide
CID 109000927
methyl 4-[[2-(2-hydroxyethylamino)acetyl]amino]benzoate
CID 82358503
N-(3-chlorophenyl)-2-(2-methoxyethylamino)acetamide
CID 28565603
methyl 4-chloro-3-[[2-[2-(3-methoxyphenyl)ethylamino]acetyl]amino]benzoate
CID 109000946
methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999940
methyl 3-[[2-(3-chlorophenyl)acetyl]amino]benzoate
CID 62505130
tert-butyl N-[2-[4-[3-(3-chlorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate
CID 108917038
2-[2-(3-chlorophenyl)ethylamino]-N-[(3-methylphenyl)methyl]acetamide
CID 108996919

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate (CID 59991850) is methyl 4-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CNCCc2cccc(Cl)c2)cc1.
What is the InChIKey of methyl 4-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate?
The InChIKey is GSJXCTRAOJFTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-24-18(23)14-5-7-16(8-6-14)21-17(22)12-20-10-9-13-3-2-4-15(19)11-13/h2-8,11,20H,9-10,12H2,1H3,(H,21,22).
What are the key properties of methyl 4-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate?
methyl 4-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate has a molecular weight of 346.81 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate is sourced from PubChem (CID 59991850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).