(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one

C20H22N2O — CID 8910877

IUPAC(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1ccccc1N1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H22N2O/c1-17-7-5-6-10-19(17)21-13-15-22(16-14-21)20(23)12-11-18-8-3-2-4-9-18/h2-12H,13-16H2,1H3/b12-11+
InChIKeyOTFVYUFJLHHPBE-VAWYXSNFSA-N
MW306.41 g/mol
LogP3.36
Rot. Bonds3

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

(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 8910877) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is (E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID8910877
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1ccccc1N1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H22N2O/c1-17-7-5-6-10-19(17)21-13-15-22(16-14-21)20(23)12-11-18-8-3-2-4-9-18/h2-12H,13-16H2,1H3/b12-11+
InChIKeyOTFVYUFJLHHPBE-VAWYXSNFSA-N
XLogP3.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-[4-(2-methylphenyl)piperazin-1-yl]but-2-en-1-one
CID 97305216
1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 84940723
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 9155205
methyl (E)-4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoate
CID 851905
1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-en-1-one
CID 171136434
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-(2-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9152183
(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9153861
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9154747
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 71961267
4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 40673418

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 8910877) is (E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one is Cc1ccccc1N1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of (E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is OTFVYUFJLHHPBE-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H22N2O/c1-17-7-5-6-10-19(17)21-13-15-22(16-14-21)20(23)12-11-18-8-3-2-4-9-18/h2-12H,13-16H2,1H3/b12-11+.
What are the key properties of (E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 306.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 8910877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).