1-[(Z,2E)-2-[2-(3,4-dimethoxy-5-propylphenyl)prop-2-enylidene]hex-3-enyl]piperidine-4-carboxamide;ethane

C28H44N2O3 — CID 142905963

IUPAC1-[(Z,2E)-2-[2-(3,4-dimethoxy-5-propylphenyl)prop-2-enylidene]hex-3-enyl]piperidine-4-carboxamide;ethane
SMILESC=C(/C=C(\C=C/CC)CN1CCC(C(N)=O)CC1)c1cc(CCC)c(OC)c(OC)c1.CC
InChIInChI=1S/C26H38N2O3.C2H6/c1-6-8-10-20(18-28-13-11-21(12-14-28)26(27)29)15-19(3)23-16-22(9-7-2)25(31-5)24(17-23)30-4;1-2/h8,10,15-17,21H,3,6-7,9,11-14,18H2,1-2,4-5H3,(H2,27,29);1-2H3/b10-8-,20-15+;
InChIKeyXDVUIAMJYOMWAU-PTNPAIIRSA-N
MW456.67 g/mol
LogP5.79
Rot. Bonds11

About 1-[(Z,2E)-2-[2-(3,4-dimethoxy-5-propylphenyl)prop-2-enylidene]hex-3-enyl]piperidine-4-carboxamide;ethane

1-[(Z,2E)-2-[2-(3,4-dimethoxy-5-propylphenyl)prop-2-enylidene]hex-3-enyl]piperidine-4-carboxamide;ethane (PubChem CID 142905963) has the molecular formula C28H44N2O3 and a molecular weight of 456.67 g/mol. Its IUPAC name is 1-[(Z,2E)-2-[2-(3,4-dimethoxy-5-propylphenyl)prop-2-enylidene]hex-3-enyl]piperidine-4-carboxamide;ethane.

Molecular Properties

Compound Name1-[(Z,2E)-2-[2-(3,4-dimethoxy-5-propylphenyl)prop-2-enylidene]hex-3-enyl]piperidine-4-carboxamide;ethane
PubChem CID142905963
Molecular FormulaC28H44N2O3
Molecular Weight456.67 g/mol
Exact Mass456.34
IUPAC Name1-[(Z,2E)-2-[2-(3,4-dimethoxy-5-propylphenyl)prop-2-enylidene]hex-3-enyl]piperidine-4-carboxamide;ethane
SMILESC=C(/C=C(\C=C/CC)CN1CCC(C(N)=O)CC1)c1cc(CCC)c(OC)c(OC)c1.CC
InChIInChI=1S/C26H38N2O3.C2H6/c1-6-8-10-20(18-28-13-11-21(12-14-28)26(27)29)15-19(3)23-16-22(9-7-2)25(31-5)24(17-23)30-4;1-2/h8,10,15-17,21H,3,6-7,9,11-14,18H2,1-2,4-5H3,(H2,27,29);1-2H3/b10-8-,20-15+;
InChIKeyXDVUIAMJYOMWAU-PTNPAIIRSA-N
XLogP5.79
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z,2E)-2-[2-(3,4-dimethoxy-5-propylphenyl)prop-2-enylidene]hex-3-enyl]piperidine-4-carboxamide;ethane?
The IUPAC name of 1-[(Z,2E)-2-[2-(3,4-dimethoxy-5-propylphenyl)prop-2-enylidene]hex-3-enyl]piperidine-4-carboxamide;ethane (CID 142905963) is 1-[(Z,2E)-2-[2-(3,4-dimethoxy-5-propylphenyl)prop-2-enylidene]hex-3-enyl]piperidine-4-carboxamide;ethane.
What is the SMILES notation for 1-[(Z,2E)-2-[2-(3,4-dimethoxy-5-propylphenyl)prop-2-enylidene]hex-3-enyl]piperidine-4-carboxamide;ethane?
The canonical SMILES for 1-[(Z,2E)-2-[2-(3,4-dimethoxy-5-propylphenyl)prop-2-enylidene]hex-3-enyl]piperidine-4-carboxamide;ethane is C=C(/C=C(\C=C/CC)CN1CCC(C(N)=O)CC1)c1cc(CCC)c(OC)c(OC)c1.CC.
What is the InChIKey of 1-[(Z,2E)-2-[2-(3,4-dimethoxy-5-propylphenyl)prop-2-enylidene]hex-3-enyl]piperidine-4-carboxamide;ethane?
The InChIKey is XDVUIAMJYOMWAU-PTNPAIIRSA-N. The full InChI is InChI=1S/C26H38N2O3.C2H6/c1-6-8-10-20(18-28-13-11-21(12-14-28)26(27)29)15-19(3)23-16-22(9-7-2)25(31-5)24(17-23)30-4;1-2/h8,10,15-17,21H,3,6-7,9,11-14,18H2,1-2,4-5H3,(H2,27,29);1-2H3/b10-8-,20-15+;.
What are the key properties of 1-[(Z,2E)-2-[2-(3,4-dimethoxy-5-propylphenyl)prop-2-enylidene]hex-3-enyl]piperidine-4-carboxamide;ethane?
1-[(Z,2E)-2-[2-(3,4-dimethoxy-5-propylphenyl)prop-2-enylidene]hex-3-enyl]piperidine-4-carboxamide;ethane has a molecular weight of 456.67 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z,2E)-2-[2-(3,4-dimethoxy-5-propylphenyl)prop-2-enylidene]hex-3-enyl]piperidine-4-carboxamide;ethane is sourced from PubChem (CID 142905963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).