(E)-1-(4-benzoylpiperidin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one

C25H29NO4 — CID 55506249

IUPAC(E)-1-(4-benzoylpiperidin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCC(C(=O)c3ccccc3)CC2)cc1OCC
InChIInChI=1S/C25H29NO4/c1-3-29-22-12-10-19(18-23(22)30-4-2)11-13-24(27)26-16-14-21(15-17-26)25(28)20-8-6-5-7-9-20/h5-13,18,21H,3-4,14-17H2,1-2H3/b13-11+
InChIKeyKSIJVLUNPCIYIF-ACCUITESSA-N
MW407.51 g/mol
LogP4.62
Rot. Bonds8

About (E)-1-(4-benzoylpiperidin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one

(E)-1-(4-benzoylpiperidin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one (PubChem CID 55506249) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is (E)-1-(4-benzoylpiperidin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzoylpiperidin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one
PubChem CID55506249
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name(E)-1-(4-benzoylpiperidin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCC(C(=O)c3ccccc3)CC2)cc1OCC
InChIInChI=1S/C25H29NO4/c1-3-29-22-12-10-19(18-23(22)30-4-2)11-13-24(27)26-16-14-21(15-17-26)25(28)20-8-6-5-7-9-20/h5-13,18,21H,3-4,14-17H2,1-2H3/b13-11+
InChIKeyKSIJVLUNPCIYIF-ACCUITESSA-N
XLogP4.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.62
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

2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 41308928
1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 30880354
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
(E)-4-[3-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one
CID 58244979
3-(3,4-diethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 102603261
N-[1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 34424345
3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 1188932
(E)-3-(3-ethoxy-4-methoxyphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]prop-2-en-1-one
CID 55735810
(E)-1-(3-anilinopyrrolidin-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-en-1-one
CID 56533355
(E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 35071943
1-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]piperidine-4-carboxamide
CID 4969675
(E)-3-(3,4-diethoxyphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)prop-2-en-1-one
CID 41268548

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-benzoylpiperidin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzoylpiperidin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one (CID 55506249) is (E)-1-(4-benzoylpiperidin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzoylpiperidin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzoylpiperidin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one is CCOc1ccc(/C=C/C(=O)N2CCC(C(=O)c3ccccc3)CC2)cc1OCC.
What is the InChIKey of (E)-1-(4-benzoylpiperidin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one?
The InChIKey is KSIJVLUNPCIYIF-ACCUITESSA-N. The full InChI is InChI=1S/C25H29NO4/c1-3-29-22-12-10-19(18-23(22)30-4-2)11-13-24(27)26-16-14-21(15-17-26)25(28)20-8-6-5-7-9-20/h5-13,18,21H,3-4,14-17H2,1-2H3/b13-11+.
What are the key properties of (E)-1-(4-benzoylpiperidin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-benzoylpiperidin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one has a molecular weight of 407.51 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzoylpiperidin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 55506249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).