(E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one

C18H25ClN2O — CID 55338866

IUPAC(E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(CC(C)C)CC2)cc1Cl
InChIInChI=1S/C18H25ClN2O/c1-14(2)13-20-8-10-21(11-9-20)18(22)7-6-16-5-4-15(3)17(19)12-16/h4-7,12,14H,8-11,13H2,1-3H3/b7-6+
InChIKeyABJYEAYCFOXESM-VOTSOKGWSA-N
MW320.86 g/mol
LogP3.46
Rot. Bonds4

About (E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 55338866) has the molecular formula C18H25ClN2O and a molecular weight of 320.86 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID55338866
Molecular FormulaC18H25ClN2O
Molecular Weight320.86 g/mol
Exact Mass320.17
IUPAC Name(E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(CC(C)C)CC2)cc1Cl
InChIInChI=1S/C18H25ClN2O/c1-14(2)13-20-8-10-21(11-9-20)18(22)7-6-16-5-4-15(3)17(19)12-16/h4-7,12,14H,8-11,13H2,1-3H3/b7-6+
InChIKeyABJYEAYCFOXESM-VOTSOKGWSA-N
XLogP3.46
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.86
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methylpropyl)piperazin-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-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 76951688
(E)-3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 103900140
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
CID 9338593
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9335253
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26203908
(E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19295021
3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one
CID 76858661
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 55587289
(E)-3-(3,4-dichlorophenyl)-1-[4-(oxiran-2-ylmethyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 172711510
(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 7893084
(E)-3-(3,4-dichlorophenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 55337875
(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 97304937

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one (CID 55338866) is (E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCN(CC(C)C)CC2)cc1Cl.
What is the InChIKey of (E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ABJYEAYCFOXESM-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H25ClN2O/c1-14(2)13-20-8-10-21(11-9-20)18(22)7-6-16-5-4-15(3)17(19)12-16/h4-7,12,14H,8-11,13H2,1-3H3/b7-6+.
What are the key properties of (E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 320.86 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55338866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).