(E)-3-(1,3-benzodioxol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one

C21H22N2O3 — CID 51266674

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)C(c2ccccc2)C1
InChIInChI=1S/C21H22N2O3/c1-22-11-12-23(18(14-22)17-5-3-2-4-6-17)21(24)10-8-16-7-9-19-20(13-16)26-15-25-19/h2-10,13,18H,11-12,14-15H2,1H3/b10-8+
InChIKeyXZXNRNPDPFRBTC-CSKARUKUSA-N
MW350.42 g/mol
LogP2.94
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 51266674) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
PubChem CID51266674
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)C(c2ccccc2)C1
InChIInChI=1S/C21H22N2O3/c1-22-11-12-23(18(14-22)17-5-3-2-4-6-17)21(24)10-8-16-7-9-19-20(13-16)26-15-25-19/h2-10,13,18H,11-12,14-15H2,1H3/b10-8+
InChIKeyXZXNRNPDPFRBTC-CSKARUKUSA-N
XLogP2.94
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.94
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-fluoro-4-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
CID 42922875
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 29056887
3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 171130663
(E)-3-[2-(difluoromethoxy)phenyl]-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
CID 46533915
(E)-3-(1,3-benzodioxol-5-yl)-1-(2-methyl-1,3-thiazolidin-3-yl)prop-2-en-1-one
CID 122331683
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2S)-4-methyl-2-phenylpiperazin-1-yl]butane-1,4-dione
CID 51926959
(E)-3-(5-bromo-2-methoxyphenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]prop-2-en-1-one
CID 37332937
3-(5-chloro-2-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
CID 55875127
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 883195
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-ethylpiperidin-1-yl]prop-2-en-1-one
CID 692638
(Z)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 97449905

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one (CID 51266674) is (E)-3-(1,3-benzodioxol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one is CN1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)C(c2ccccc2)C1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is XZXNRNPDPFRBTC-CSKARUKUSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-22-11-12-23(18(14-22)17-5-3-2-4-6-17)21(24)10-8-16-7-9-19-20(13-16)26-15-25-19/h2-10,13,18H,11-12,14-15H2,1H3/b10-8+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 350.42 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 51266674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).