ethyl 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-ethylamino]propanoate

C16H22N2O3 — CID 84552732

IUPACethyl 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-ethylamino]propanoate
SMILESCCOC(=O)CCN(CC)C(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C16H22N2O3/c1-3-18(12-11-16(20)21-4-2)15(19)10-7-13-5-8-14(17)9-6-13/h5-10H,3-4,11-12,17H2,1-2H3/b10-7+
InChIKeyMDSHFHPJWCUFLE-JXMROGBWSA-N
MW290.36 g/mol
LogP2.08
Rot. Bonds7

About ethyl 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-ethylamino]propanoate

ethyl 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-ethylamino]propanoate (PubChem CID 84552732) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-ethylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-ethylamino]propanoate
PubChem CID84552732
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nameethyl 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-ethylamino]propanoate
SMILESCCOC(=O)CCN(CC)C(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C16H22N2O3/c1-3-18(12-11-16(20)21-4-2)15(19)10-7-13-5-8-14(17)9-6-13/h5-10H,3-4,11-12,17H2,1-2H3/b10-7+
InChIKeyMDSHFHPJWCUFLE-JXMROGBWSA-N
XLogP2.08
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-ethylamino]propanoate 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

3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61007958
ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76923124
3-[ethyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid
CID 61007476
3-[ethyl-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 61008451
methyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate
CID 61009217
3-[ethyl-[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic acid
CID 61007114
(E)-N-(4-aminobutyl)-N-ethyl-3-(4-methylphenyl)prop-2-enamide
CID 83969259
(E)-3-(4-aminophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 115343201
3-(4-ethoxyphenyl)-N,N-diethylprop-2-enamide
CID 73010710
(E)-N-(3-aminopropyl)-3-(4-chlorophenyl)-N-ethylprop-2-enamide
CID 83969210
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate
CID 113290856
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-propylamino]acetate
CID 61008015

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-ethylamino]propanoate?
The IUPAC name of ethyl 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-ethylamino]propanoate (CID 84552732) is ethyl 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-ethylamino]propanoate.
What is the SMILES notation for ethyl 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-ethylamino]propanoate?
The canonical SMILES for ethyl 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-ethylamino]propanoate is CCOC(=O)CCN(CC)C(=O)/C=C/c1ccc(N)cc1.
What is the InChIKey of ethyl 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-ethylamino]propanoate?
The InChIKey is MDSHFHPJWCUFLE-JXMROGBWSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-18(12-11-16(20)21-4-2)15(19)10-7-13-5-8-14(17)9-6-13/h5-10H,3-4,11-12,17H2,1-2H3/b10-7+.
What are the key properties of ethyl 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-ethylamino]propanoate?
ethyl 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-ethylamino]propanoate has a molecular weight of 290.36 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-ethylamino]propanoate is sourced from PubChem (CID 84552732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).