(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[2-(1-benzylpiperidin-4-yl)ethyl]penta-2,4-dienamide

C26H30N2O3 — CID 177374303

IUPAC(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[2-(1-benzylpiperidin-4-yl)ethyl]penta-2,4-dienamide
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H30N2O3/c29-26(9-5-4-6-22-10-11-24-25(18-22)31-20-30-24)27-15-12-21-13-16-28(17-14-21)19-23-7-2-1-3-8-23/h1-11,18,21H,12-17,19-20H2,(H,27,29)/b6-4+,9-5+
InChIKeyKXSVZFFAFCTTLS-REZHQCRGSA-N
MW418.54 g/mol
LogP4.40
Rot. Bonds8

About (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[2-(1-benzylpiperidin-4-yl)ethyl]penta-2,4-dienamide

(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[2-(1-benzylpiperidin-4-yl)ethyl]penta-2,4-dienamide (PubChem CID 177374303) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[2-(1-benzylpiperidin-4-yl)ethyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[2-(1-benzylpiperidin-4-yl)ethyl]penta-2,4-dienamide
PubChem CID177374303
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[2-(1-benzylpiperidin-4-yl)ethyl]penta-2,4-dienamide
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H30N2O3/c29-26(9-5-4-6-22-10-11-24-25(18-22)31-20-30-24)27-15-12-21-13-16-28(17-14-21)19-23-7-2-1-3-8-23/h1-11,18,21H,12-17,19-20H2,(H,27,29)/b6-4+,9-5+
InChIKeyKXSVZFFAFCTTLS-REZHQCRGSA-N
XLogP4.40
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[2-(1-benzylpiperidin-4-yl)ethyl]penta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[2-(1-benzylpiperidin-4-yl)ethyl]penta-2,4-dienamide (CID 177374303) is (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[2-(1-benzylpiperidin-4-yl)ethyl]penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[2-(1-benzylpiperidin-4-yl)ethyl]penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[2-(1-benzylpiperidin-4-yl)ethyl]penta-2,4-dienamide is O=C(/C=C/C=C/c1ccc2c(c1)OCO2)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[2-(1-benzylpiperidin-4-yl)ethyl]penta-2,4-dienamide?
The InChIKey is KXSVZFFAFCTTLS-REZHQCRGSA-N. The full InChI is InChI=1S/C26H30N2O3/c29-26(9-5-4-6-22-10-11-24-25(18-22)31-20-30-24)27-15-12-21-13-16-28(17-14-21)19-23-7-2-1-3-8-23/h1-11,18,21H,12-17,19-20H2,(H,27,29)/b6-4+,9-5+.
What are the key properties of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[2-(1-benzylpiperidin-4-yl)ethyl]penta-2,4-dienamide?
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[2-(1-benzylpiperidin-4-yl)ethyl]penta-2,4-dienamide has a molecular weight of 418.54 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[2-(1-benzylpiperidin-4-yl)ethyl]penta-2,4-dienamide is sourced from PubChem (CID 177374303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).