(E)-1-(4-methylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C17H24N2O4 — CID 6438258

IUPAC(E)-1-(4-methylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(C)CC2)cc(OC)c1OC
InChIInChI=1S/C17H24N2O4/c1-18-7-9-19(10-8-18)16(20)6-5-13-11-14(21-2)17(23-4)15(12-13)22-3/h5-6,11-12H,7-10H2,1-4H3/b6-5+
InChIKeyAIQRBHXRSUJZNW-AATRIKPKSA-N
MW320.39 g/mol
LogP1.50
Rot. Bonds5

About (E)-1-(4-methylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-(4-methylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 6438258) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is (E)-1-(4-methylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID6438258
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name(E)-1-(4-methylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(C)CC2)cc(OC)c1OC
InChIInChI=1S/C17H24N2O4/c1-18-7-9-19(10-8-18)16(20)6-5-13-11-14(21-2)17(23-4)15(12-13)22-3/h5-6,11-12H,7-10H2,1-4H3/b6-5+
InChIKeyAIQRBHXRSUJZNW-AATRIKPKSA-N
XLogP1.50
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 6444575
(E)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one
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CID 613753

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 6438258) is (E)-1-(4-methylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCN(C)CC2)cc(OC)c1OC.
What is the InChIKey of (E)-1-(4-methylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is AIQRBHXRSUJZNW-AATRIKPKSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-18-7-9-19(10-8-18)16(20)6-5-13-11-14(21-2)17(23-4)15(12-13)22-3/h5-6,11-12H,7-10H2,1-4H3/b6-5+.
What are the key properties of (E)-1-(4-methylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-methylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 320.39 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6438258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).