(E)-1-(2,4-dimethylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-en-1-one

C21H24N2O — CID 6111341

IUPAC(E)-1-(2,4-dimethylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/N2CCN(c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C21H24N2O/c1-17-8-9-20(18(2)16-17)21(24)10-11-22-12-14-23(15-13-22)19-6-4-3-5-7-19/h3-11,16H,12-15H2,1-2H3/b11-10+
InChIKeyGEHRSRPQKFBQJX-ZHACJKMWSA-N
MW320.44 g/mol
LogP3.82
Rot. Bonds4

About (E)-1-(2,4-dimethylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-en-1-one

(E)-1-(2,4-dimethylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 6111341) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is (E)-1-(2,4-dimethylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dimethylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-en-1-one
PubChem CID6111341
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name(E)-1-(2,4-dimethylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/N2CCN(c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C21H24N2O/c1-17-8-9-20(18(2)16-17)21(24)10-11-22-12-14-23(15-13-22)19-6-4-3-5-7-19/h3-11,16H,12-15H2,1-2H3/b11-10+
InChIKeyGEHRSRPQKFBQJX-ZHACJKMWSA-N
XLogP3.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dimethylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 18120424
(Z)-1-(2,4-dimethylphenyl)-3-phenylprop-2-en-1-one
CID 92908631
2,4-dimethyl-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55694971
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
2,4-dimethyl-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90545410
2-(2,4-dimethylphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 7595587
(Z)-1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 92903828
(2S)-3-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 100551898
4-[4-(3-methylphenyl)piperazine-1-carbonyl]piperazine-1-carbaldehyde
CID 108988584
N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide
CID 60593055
(2R)-N-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 9250150
(2-hydroxy-3,4-dimethylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 87011127

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dimethylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dimethylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-en-1-one (CID 6111341) is (E)-1-(2,4-dimethylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dimethylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dimethylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/N2CCN(c3ccccc3)CC2)c(C)c1.
What is the InChIKey of (E)-1-(2,4-dimethylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is GEHRSRPQKFBQJX-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H24N2O/c1-17-8-9-20(18(2)16-17)21(24)10-11-22-12-14-23(15-13-22)19-6-4-3-5-7-19/h3-11,16H,12-15H2,1-2H3/b11-10+.
What are the key properties of (E)-1-(2,4-dimethylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
(E)-1-(2,4-dimethylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 320.44 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dimethylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 6111341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).