ethyl 2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropanoyl]amino]benzoate

C19H19ClN2O4 — CID 108946830

IUPACethyl 2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O4/c1-2-26-19(25)15-5-3-4-6-16(15)22-18(24)11-17(23)21-12-13-7-9-14(20)10-8-13/h3-10H,2,11-12H2,1H3,(H,21,23)(H,22,24)
InChIKeySSEHUXRMYKQUGG-UHFFFAOYSA-N
MW374.82 g/mol
LogP3.16
Rot. Bonds7

About ethyl 2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropanoyl]amino]benzoate

ethyl 2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropanoyl]amino]benzoate (PubChem CID 108946830) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is ethyl 2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropanoyl]amino]benzoate
PubChem CID108946830
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Nameethyl 2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O4/c1-2-26-19(25)15-5-3-4-6-16(15)22-18(24)11-17(23)21-12-13-7-9-14(20)10-8-13/h3-10H,2,11-12H2,1H3,(H,21,23)(H,22,24)
InChIKeySSEHUXRMYKQUGG-UHFFFAOYSA-N
XLogP3.16
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-N'-(2-ethoxyphenyl)propanediamide
CID 108946779
methyl 2-[[3-[(4-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate
CID 108945817
methyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108949851
ethyl 2-[[3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate
CID 108941345
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 55405291
ethyl 2-(propanoylamino)benzoate
CID 4190428
N-[(4-chlorophenyl)methyl]-2-(propanoylamino)benzamide
CID 22137650
ethyl 2-[(4-chlorophenyl)carbamoylamino]benzoate
CID 787988
ethyl 2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]benzoate
CID 110428322
methyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate
CID 108507696
ethyl 2-[[3-(3-methoxypropylamino)-3-oxopropanoyl]amino]benzoate
CID 108943413
ethyl 2-(4-chloroanilino)benzoate
CID 82535773

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropanoyl]amino]benzoate (CID 108946830) is ethyl 2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropanoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropanoyl]amino]benzoate?
The InChIKey is SSEHUXRMYKQUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-2-26-19(25)15-5-3-4-6-16(15)22-18(24)11-17(23)21-12-13-7-9-14(20)10-8-13/h3-10H,2,11-12H2,1H3,(H,21,23)(H,22,24).
What are the key properties of ethyl 2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropanoyl]amino]benzoate?
ethyl 2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropanoyl]amino]benzoate has a molecular weight of 374.82 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108946830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).