(2E,4E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4-dien-1-one

C21H29NO4 — CID 118715511

IUPAC(2E,4E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4-dien-1-one
SMILESCOc1cc(CC/C=C/C=C/C(=O)N2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C21H29NO4/c1-24-18-15-17(16-19(25-2)21(18)26-3)11-7-4-5-8-12-20(23)22-13-9-6-10-14-22/h4-5,8,12,15-16H,6-7,9-11,13-14H2,1-3H3/b5-4+,12-8+
InChIKeyCSGQUJPFTOPDCF-CGJKORLASA-N
MW359.47 g/mol
LogP3.77
Rot. Bonds8

About (2E,4E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4-dien-1-one

(2E,4E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4-dien-1-one (PubChem CID 118715511) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (2E,4E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4-dien-1-one
PubChem CID118715511
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(2E,4E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4-dien-1-one
SMILESCOc1cc(CC/C=C/C=C/C(=O)N2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C21H29NO4/c1-24-18-15-17(16-19(25-2)21(18)26-3)11-7-4-5-8-12-20(23)22-13-9-6-10-14-22/h4-5,8,12,15-16H,6-7,9-11,13-14H2,1-3H3/b5-4+,12-8+
InChIKeyCSGQUJPFTOPDCF-CGJKORLASA-N
XLogP3.77
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one
CID 118715509
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpent-2-en-1-one
CID 11630663
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
1-piperidin-1-yldeca-2,4,8-trien-1-one
CID 163073268
(2E,4E)-5-(3,4,5-trimethoxyphenyl)-1-[4-[1-[4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]propyl]piperazin-1-yl]penta-2,4-dien-1-one
CID 142647390
4-oxo-8-(3,4,5-trimethoxyphenyl)oct-5-enoic acid
CID 57151975
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185
3-(5-amino-2,3-dimethoxyphenyl)-1-(azepan-1-yl)propan-1-one
CID 82071286
5-[7-[6-(5-oxo-5-piperidin-1-ylpenta-1,3-dienyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-1-piperidin-1-ylpent-2-en-1-one
CID 72774008
(E)-6-(3,4,5-trimethoxyphenyl)hex-2-enal
CID 167549792
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4-dien-1-one (CID 118715511) is (2E,4E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4-dien-1-one is COc1cc(CC/C=C/C=C/C(=O)N2CCCCC2)cc(OC)c1OC.
What is the InChIKey of (2E,4E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4-dien-1-one?
The InChIKey is CSGQUJPFTOPDCF-CGJKORLASA-N. The full InChI is InChI=1S/C21H29NO4/c1-24-18-15-17(16-19(25-2)21(18)26-3)11-7-4-5-8-12-20(23)22-13-9-6-10-14-22/h4-5,8,12,15-16H,6-7,9-11,13-14H2,1-3H3/b5-4+,12-8+.
What are the key properties of (2E,4E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4-dien-1-one?
(2E,4E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4-dien-1-one has a molecular weight of 359.47 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4-dien-1-one is sourced from PubChem (CID 118715511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).