[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate

C18H16ClNO3 — CID 2376804

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO3/c19-16-9-6-15(7-10-16)12-20-17(21)13-23-18(22)11-8-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,20,21)/b11-8+
InChIKeySRZLQPQSIDPPSH-DHZHZOJOSA-N
MW329.78 g/mol
LogP3.21
Rot. Bonds6

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 2376804) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID2376804
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO3/c19-16-9-6-15(7-10-16)12-20-17(21)13-23-18(22)11-8-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,20,21)/b11-8+
InChIKeySRZLQPQSIDPPSH-DHZHZOJOSA-N
XLogP3.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate 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-[(2-chlorobenzyl)amino]-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2342864
[2-(benzylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2348156
[2-oxo-2-(2-phenylethylamino)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2371691
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2407854
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2413544
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2430332
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 2435045
[2-oxo-2-(2-phenylethylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2437610
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2512020
[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2512193
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2512538
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 6219682

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 2376804) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is SRZLQPQSIDPPSH-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H16ClNO3/c19-16-9-6-15(7-10-16)12-20-17(21)13-23-18(22)11-8-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,20,21)/b11-8+.
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 329.78 g/mol, XLogP of 3.21, 6 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] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 2376804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).