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

C16H22N2O3 — CID 912523

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(C)CC2)cc1OC
InChIInChI=1S/C16H22N2O3/c1-17-8-10-18(11-9-17)16(19)7-5-13-4-6-14(20-2)15(12-13)21-3/h4-7,12H,8-11H2,1-3H3/b7-5+
InChIKeyGOEGRCUUJOUKGK-FNORWQNLSA-N
MW290.36 g/mol
LogP1.49
Rot. Bonds4

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

(E)-3-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 912523) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
PubChem CID912523
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(C)CC2)cc1OC
InChIInChI=1S/C16H22N2O3/c1-17-8-10-18(11-9-17)16(19)7-5-13-4-6-14(20-2)15(12-13)21-3/h4-7,12H,8-11H2,1-3H3/b7-5+
InChIKeyGOEGRCUUJOUKGK-FNORWQNLSA-N
XLogP1.49
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.49
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (CID 912523) is (E)-3-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(C)CC2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is GOEGRCUUJOUKGK-FNORWQNLSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-17-8-10-18(11-9-17)16(19)7-5-13-4-6-14(20-2)15(12-13)21-3/h4-7,12H,8-11H2,1-3H3/b7-5+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 290.36 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 912523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).