[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

C19H21Cl2NO3 — CID 2407854

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Cl)cc1Cl)NCCC1=CCCCC1
InChIInChI=1S/C19H21Cl2NO3/c20-16-8-6-15(17(21)12-16)7-9-19(24)25-13-18(23)22-11-10-14-4-2-1-3-5-14/h4,6-9,12H,1-3,5,10-11,13H2,(H,22,23)/b9-7+
InChIKeyYMIMKTCLTBGTFL-VQHVLOKHSA-N
MW382.29 g/mol
LogP4.56
Rot. Bonds7

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 2407854) has the molecular formula C19H21Cl2NO3 and a molecular weight of 382.29 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID2407854
Molecular FormulaC19H21Cl2NO3
Molecular Weight382.29 g/mol
Exact Mass381.09
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Cl)cc1Cl)NCCC1=CCCCC1
InChIInChI=1S/C19H21Cl2NO3/c20-16-8-6-15(17(21)12-16)7-9-19(24)25-13-18(23)22-11-10-14-4-2-1-3-5-14/h4,6-9,12H,1-3,5,10-11,13H2,(H,22,23)/b9-7+
InChIKeyYMIMKTCLTBGTFL-VQHVLOKHSA-N
XLogP4.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-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

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 2407854) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(Cl)cc1Cl)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is YMIMKTCLTBGTFL-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H21Cl2NO3/c20-16-8-6-15(17(21)12-16)7-9-19(24)25-13-18(23)22-11-10-14-4-2-1-3-5-14/h4,6-9,12H,1-3,5,10-11,13H2,(H,22,23)/b9-7+.
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 382.29 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 2407854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).