(3E,5E)-N-[2-(1-aminoethenyl)phenyl]-3-(piperidin-4-yloxymethyl)-5-pyrrolidin-1-ylhepta-3,5-dienamide

C25H36N4O2 — CID 143233968

IUPAC(3E,5E)-N-[2-(1-aminoethenyl)phenyl]-3-(piperidin-4-yloxymethyl)-5-pyrrolidin-1-ylhepta-3,5-dienamide
SMILESC=C(N)c1ccccc1NC(=O)C/C(=C\C(=C/C)N1CCCC1)COC1CCNCC1
InChIInChI=1S/C25H36N4O2/c1-3-21(29-14-6-7-15-29)16-20(18-31-22-10-12-27-13-11-22)17-25(30)28-24-9-5-4-8-23(24)19(2)26/h3-5,8-9,16,22,27H,2,6-7,10-15,17-18,26H2,1H3,(H,28,30)/b20-16+,21-3+
InChIKeySUBQZTQMKRHPIH-MGKMRYLJSA-N
MW424.59 g/mol
LogP3.64
Rot. Bonds9

About (3E,5E)-N-[2-(1-aminoethenyl)phenyl]-3-(piperidin-4-yloxymethyl)-5-pyrrolidin-1-ylhepta-3,5-dienamide

(3E,5E)-N-[2-(1-aminoethenyl)phenyl]-3-(piperidin-4-yloxymethyl)-5-pyrrolidin-1-ylhepta-3,5-dienamide (PubChem CID 143233968) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is (3E,5E)-N-[2-(1-aminoethenyl)phenyl]-3-(piperidin-4-yloxymethyl)-5-pyrrolidin-1-ylhepta-3,5-dienamide.

Molecular Properties

Compound Name(3E,5E)-N-[2-(1-aminoethenyl)phenyl]-3-(piperidin-4-yloxymethyl)-5-pyrrolidin-1-ylhepta-3,5-dienamide
PubChem CID143233968
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name(3E,5E)-N-[2-(1-aminoethenyl)phenyl]-3-(piperidin-4-yloxymethyl)-5-pyrrolidin-1-ylhepta-3,5-dienamide
SMILESC=C(N)c1ccccc1NC(=O)C/C(=C\C(=C/C)N1CCCC1)COC1CCNCC1
InChIInChI=1S/C25H36N4O2/c1-3-21(29-14-6-7-15-29)16-20(18-31-22-10-12-27-13-11-22)17-25(30)28-24-9-5-4-8-23(24)19(2)26/h3-5,8-9,16,22,27H,2,6-7,10-15,17-18,26H2,1H3,(H,28,30)/b20-16+,21-3+
InChIKeySUBQZTQMKRHPIH-MGKMRYLJSA-N
XLogP3.64
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-[2-(1-aminoethenyl)phenyl]-3-(piperidin-4-yloxymethyl)-5-pyrrolidin-1-ylhepta-3,5-dienamide?
The IUPAC name of (3E,5E)-N-[2-(1-aminoethenyl)phenyl]-3-(piperidin-4-yloxymethyl)-5-pyrrolidin-1-ylhepta-3,5-dienamide (CID 143233968) is (3E,5E)-N-[2-(1-aminoethenyl)phenyl]-3-(piperidin-4-yloxymethyl)-5-pyrrolidin-1-ylhepta-3,5-dienamide.
What is the SMILES notation for (3E,5E)-N-[2-(1-aminoethenyl)phenyl]-3-(piperidin-4-yloxymethyl)-5-pyrrolidin-1-ylhepta-3,5-dienamide?
The canonical SMILES for (3E,5E)-N-[2-(1-aminoethenyl)phenyl]-3-(piperidin-4-yloxymethyl)-5-pyrrolidin-1-ylhepta-3,5-dienamide is C=C(N)c1ccccc1NC(=O)C/C(=C\C(=C/C)N1CCCC1)COC1CCNCC1.
What is the InChIKey of (3E,5E)-N-[2-(1-aminoethenyl)phenyl]-3-(piperidin-4-yloxymethyl)-5-pyrrolidin-1-ylhepta-3,5-dienamide?
The InChIKey is SUBQZTQMKRHPIH-MGKMRYLJSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-3-21(29-14-6-7-15-29)16-20(18-31-22-10-12-27-13-11-22)17-25(30)28-24-9-5-4-8-23(24)19(2)26/h3-5,8-9,16,22,27H,2,6-7,10-15,17-18,26H2,1H3,(H,28,30)/b20-16+,21-3+.
What are the key properties of (3E,5E)-N-[2-(1-aminoethenyl)phenyl]-3-(piperidin-4-yloxymethyl)-5-pyrrolidin-1-ylhepta-3,5-dienamide?
(3E,5E)-N-[2-(1-aminoethenyl)phenyl]-3-(piperidin-4-yloxymethyl)-5-pyrrolidin-1-ylhepta-3,5-dienamide has a molecular weight of 424.59 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-N-[2-(1-aminoethenyl)phenyl]-3-(piperidin-4-yloxymethyl)-5-pyrrolidin-1-ylhepta-3,5-dienamide is sourced from PubChem (CID 143233968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).