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

C22H26N2O — CID 9155205

IUPAC(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
SMILESCc1cccc(/C=C/C(=O)N2CCN(c3cccc(C)c3C)CC2)c1
InChIInChI=1S/C22H26N2O/c1-17-6-4-8-20(16-17)10-11-22(25)24-14-12-23(13-15-24)21-9-5-7-18(2)19(21)3/h4-11,16H,12-15H2,1-3H3/b11-10+
InChIKeyWBYGIPGDWWDPGS-ZHACJKMWSA-N
MW334.46 g/mol
LogP3.97
Rot. Bonds3

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

(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one (PubChem CID 9155205) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
PubChem CID9155205
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
SMILESCc1cccc(/C=C/C(=O)N2CCN(c3cccc(C)c3C)CC2)c1
InChIInChI=1S/C22H26N2O/c1-17-6-4-8-20(16-17)10-11-22(25)24-14-12-23(13-15-24)21-9-5-7-18(2)19(21)3/h4-11,16H,12-15H2,1-3H3/b11-10+
InChIKeyWBYGIPGDWWDPGS-ZHACJKMWSA-N
XLogP3.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.97
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

(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 40673418
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9154747
1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 84940723
(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 8910877
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 844969
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 40685080
(Z)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 2169714
2-[4-[(E)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 18276523
1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091920
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
CID 126780609
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 46560418
3-(5-bromo-2-methoxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 74510392

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one (CID 9155205) is (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one is Cc1cccc(/C=C/C(=O)N2CCN(c3cccc(C)c3C)CC2)c1.
What is the InChIKey of (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?
The InChIKey is WBYGIPGDWWDPGS-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H26N2O/c1-17-6-4-8-20(16-17)10-11-22(25)24-14-12-23(13-15-24)21-9-5-7-18(2)19(21)3/h4-11,16H,12-15H2,1-3H3/b11-10+.
What are the key properties of (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one has a molecular weight of 334.46 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 9155205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).