(E)-3-(2,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one

C21H24N2O3 — CID 126239343

IUPAC(E)-3-(2,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
SMILESCOc1cccc(OC)c1/C=C/C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H24N2O3/c1-25-19-9-6-10-20(26-2)18(19)11-12-21(24)23-15-13-22(14-16-23)17-7-4-3-5-8-17/h3-12H,13-16H2,1-2H3/b12-11+
InChIKeyRBAAEIASEUHTJR-VAWYXSNFSA-N
MW352.43 g/mol
LogP3.07
Rot. Bonds5

About (E)-3-(2,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(2,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 126239343) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (E)-3-(2,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
PubChem CID126239343
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(E)-3-(2,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
SMILESCOc1cccc(OC)c1/C=C/C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H24N2O3/c1-25-19-9-6-10-20(26-2)18(19)11-12-21(24)23-15-13-22(14-16-23)17-7-4-3-5-8-17/h3-12H,13-16H2,1-2H3/b12-11+
InChIKeyRBAAEIASEUHTJR-VAWYXSNFSA-N
XLogP3.07
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 164610772
3-(3-fluoro-4-methoxyphenyl)-1-[4-(3-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 91942078
3-(4-tert-butylphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 1320699
(Z)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 46784567
(E)-3-(4-bromophenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6014172
(E)-3-[5-(4-amino-2-methoxyphenyl)furan-2-yl]-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 132591136
3-(4-tert-butylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 3260557
N-hydroxy-3-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenyl]prop-2-enamide
CID 75068138
3-(2-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110755813
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 46559839
3-(3-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 78287690
(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9153861

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one (CID 126239343) is (E)-3-(2,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one is COc1cccc(OC)c1/C=C/C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (E)-3-(2,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is RBAAEIASEUHTJR-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-25-19-9-6-10-20(26-2)18(19)11-12-21(24)23-15-13-22(14-16-23)17-7-4-3-5-8-17/h3-12H,13-16H2,1-2H3/b12-11+.
What are the key properties of (E)-3-(2,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(2,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 352.43 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 126239343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).