ethyl 3-[4-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]phenyl]prop-2-enoate

C31H34N2O3 — CID 54215349

IUPACethyl 3-[4-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(CC(=O)NC(c2ccccc2)c2ccccc2N2CCCCC2)cc1
InChIInChI=1S/C31H34N2O3/c1-2-36-30(35)20-19-24-15-17-25(18-16-24)23-29(34)32-31(26-11-5-3-6-12-26)27-13-7-8-14-28(27)33-21-9-4-10-22-33/h3,5-8,11-20,31H,2,4,9-10,21-23H2,1H3,(H,32,34)
InChIKeyPYUAEVFUIMXXNT-UHFFFAOYSA-N
MW482.62 g/mol
LogP5.70
Rot. Bonds9

About ethyl 3-[4-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]phenyl]prop-2-enoate

ethyl 3-[4-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]phenyl]prop-2-enoate (PubChem CID 54215349) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is ethyl 3-[4-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]phenyl]prop-2-enoate
PubChem CID54215349
Molecular FormulaC31H34N2O3
Molecular Weight482.62 g/mol
Exact Mass482.26
IUPAC Nameethyl 3-[4-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(CC(=O)NC(c2ccccc2)c2ccccc2N2CCCCC2)cc1
InChIInChI=1S/C31H34N2O3/c1-2-36-30(35)20-19-24-15-17-25(18-16-24)23-29(34)32-31(26-11-5-3-6-12-26)27-13-7-8-14-28(27)33-21-9-4-10-22-33/h3,5-8,11-20,31H,2,4,9-10,21-23H2,1H3,(H,32,34)
InChIKeyPYUAEVFUIMXXNT-UHFFFAOYSA-N
XLogP5.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]phenyl]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

Related Compounds

ethyl 4-[2-[[(4-fluorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoate
CID 13281046
2-[3-ethoxy-4-(hydroxymethyl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide
CID 54477020
4-[2-[[(4-methoxyphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 13281042
2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide
CID 135263084
ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate
CID 10549439
methyl 5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indole-3-carboxylate
CID 121438324
2-[5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetic acid
CID 121438223
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
ethyl 2-phenyl-2-(2-piperidin-1-ylphenyl)acetate
CID 54107897
ethyl 4-[2-[[2-methoxy-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]benzoate
CID 13302128
4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid
CID 10501610
2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)butylamino]ethyl]phenyl]acetic acid
CID 54544553

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]phenyl]prop-2-enoate (CID 54215349) is ethyl 3-[4-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(CC(=O)NC(c2ccccc2)c2ccccc2N2CCCCC2)cc1.
What is the InChIKey of ethyl 3-[4-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]phenyl]prop-2-enoate?
The InChIKey is PYUAEVFUIMXXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3/c1-2-36-30(35)20-19-24-15-17-25(18-16-24)23-29(34)32-31(26-11-5-3-6-12-26)27-13-7-8-14-28(27)33-21-9-4-10-22-33/h3,5-8,11-20,31H,2,4,9-10,21-23H2,1H3,(H,32,34).
What are the key properties of ethyl 3-[4-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]phenyl]prop-2-enoate?
ethyl 3-[4-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]phenyl]prop-2-enoate has a molecular weight of 482.62 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 54215349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).