2-(diethylamino)ethyl 4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate

C22H26N2O4 — CID 84552548

IUPAC2-(diethylamino)ethyl 4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C22H26N2O4/c1-3-24(4-2)15-16-28-22(27)18-8-10-19(11-9-18)23-21(26)14-7-17-5-12-20(25)13-6-17/h5-14,25H,3-4,15-16H2,1-2H3,(H,23,26)/b14-7+
InChIKeyXKYIHFNWUBGVEB-VGOFMYFVSA-N
MW382.46 g/mol
LogP3.54
Rot. Bonds9

About 2-(diethylamino)ethyl 4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate

2-(diethylamino)ethyl 4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 84552548) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID84552548
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name2-(diethylamino)ethyl 4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C22H26N2O4/c1-3-24(4-2)15-16-28-22(27)18-8-10-19(11-9-18)23-21(26)14-7-17-5-12-20(25)13-6-17/h5-14,25H,3-4,15-16H2,1-2H3,(H,23,26)/b14-7+
InChIKeyXKYIHFNWUBGVEB-VGOFMYFVSA-N
XLogP3.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(diethylamino)ethyl 4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate 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-(diethylamino)ethyl 4-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzoate
CID 71833542
propyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate
CID 2930689
2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
CID 26846
hexyl 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19173123
ethyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 766245
ethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate
CID 766243
6-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-6-oxohexanoic acid
CID 178072250
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
methyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3535563
butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2165276
ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4152115
propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3440541

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate (CID 84552548) is 2-(diethylamino)ethyl 4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(O)cc2)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is XKYIHFNWUBGVEB-VGOFMYFVSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-3-24(4-2)15-16-28-22(27)18-8-10-19(11-9-18)23-21(26)14-7-17-5-12-20(25)13-6-17/h5-14,25H,3-4,15-16H2,1-2H3,(H,23,26)/b14-7+.
What are the key properties of 2-(diethylamino)ethyl 4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate?
2-(diethylamino)ethyl 4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 84552548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).