(E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one

C21H24N2O — CID 84552569

IUPAC(E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one
SMILESNc1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H24N2O/c22-20-9-6-17(7-10-20)8-11-21(24)23-14-12-19(13-15-23)16-18-4-2-1-3-5-18/h1-11,19H,12-16,22H2/b11-8+
InChIKeyUHAMKZZCSKCGNE-DHZHZOJOSA-N
MW320.44 g/mol
LogP3.76
Rot. Bonds4

About (E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one

(E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 84552569) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one
PubChem CID84552569
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name(E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one
SMILESNc1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H24N2O/c22-20-9-6-17(7-10-20)8-11-21(24)23-14-12-19(13-15-23)16-18-4-2-1-3-5-18/h1-11,19H,12-16,22H2/b11-8+
InChIKeyUHAMKZZCSKCGNE-DHZHZOJOSA-N
XLogP3.76
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one 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

1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 887161
4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 25326457
1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 76868299
2-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 115344455
3-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid
CID 115344833
(E)-1-(4-aminopiperidin-1-yl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 92926170
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2388361
[4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 162670842
(E)-1-(3-benzylpyrrolidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 75407724
4-[(E)-3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 60957895
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one (CID 84552569) is (E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one is Nc1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is UHAMKZZCSKCGNE-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H24N2O/c22-20-9-6-17(7-10-20)8-11-21(24)23-14-12-19(13-15-23)16-18-4-2-1-3-5-18/h1-11,19H,12-16,22H2/b11-8+.
What are the key properties of (E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one?
(E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 320.44 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 84552569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).