N-methyl-N-[(2S,4Z,6Z)-3-methylidene-1-pyrrolidin-1-ylocta-4,6-dien-2-yl]-2,2-diphenylacetamide

C28H34N2O — CID 134185118

About N-methyl-N-[(2S,4Z,6Z)-3-methylidene-1-pyrrolidin-1-ylocta-4,6-dien-2-yl]-2,2-diphenylacetamide

N-methyl-N-[(2S,4Z,6Z)-3-methylidene-1-pyrrolidin-1-ylocta-4,6-dien-2-yl]-2,2-diphenylacetamide (PubChem CID 134185118) has the molecular formula C28H34N2O and a molecular weight of 414.59 g/mol. Its IUPAC name is N-methyl-N-[(2S,4Z,6Z)-3-methylidene-1-pyrrolidin-1-ylocta-4,6-dien-2-yl]-2,2-diphenylacetamide.

Molecular Properties

• Compound Name: N-methyl-N-[(2S,4Z,6Z)-3-methylidene-1-pyrrolidin-1-ylocta-4,6-dien-2-yl]-2,2-diphenylacetamide
• PubChem CID: 134185118
• Molecular Formula: C28H34N2O
• Molecular Weight: 414.59 g/mol
• Exact Mass: 414.27
• IUPAC Name: N-methyl-N-[(2S,4Z,6Z)-3-methylidene-1-pyrrolidin-1-ylocta-4,6-dien-2-yl]-2,2-diphenylacetamide
• SMILES: C=C(/C=C\C=C/C)[C@@H](CN1CCCC1)N(C)C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H34N2O/c1-4-5-8-15-23(2)26(22-30-20-13-14-21-30)29(3)28(31)27(24-16-9-6-10-17-24)25-18-11-7-12-19-25/h4-12,15-19,26-27H,2,13-14,20-22H2,1,3H3/b5-4-,15-8-/t26-/m1/s1
• InChIKey: HUGRMWWHKHYUOG-KRQSGMHXSA-N
• XLogP: 5.43
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.59
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2S,4Z,6Z)-3-methylidene-1-pyrrolidin-1-ylocta-4,6-dien-2-yl]-2,2-diphenylacetamide?

The IUPAC name of N-methyl-N-[(2S,4Z,6Z)-3-methylidene-1-pyrrolidin-1-ylocta-4,6-dien-2-yl]-2,2-diphenylacetamide (CID 134185118) is N-methyl-N-[(2S,4Z,6Z)-3-methylidene-1-pyrrolidin-1-ylocta-4,6-dien-2-yl]-2,2-diphenylacetamide.

What is the SMILES notation for N-methyl-N-[(2S,4Z,6Z)-3-methylidene-1-pyrrolidin-1-ylocta-4,6-dien-2-yl]-2,2-diphenylacetamide?

The canonical SMILES for N-methyl-N-[(2S,4Z,6Z)-3-methylidene-1-pyrrolidin-1-ylocta-4,6-dien-2-yl]-2,2-diphenylacetamide is C=C(/C=C\C=C/C)[C@@H](CN1CCCC1)N(C)C(=O)C(c1ccccc1)c1ccccc1.

What is the InChIKey of N-methyl-N-[(2S,4Z,6Z)-3-methylidene-1-pyrrolidin-1-ylocta-4,6-dien-2-yl]-2,2-diphenylacetamide?

The InChIKey is HUGRMWWHKHYUOG-KRQSGMHXSA-N. The full InChI is InChI=1S/C28H34N2O/c1-4-5-8-15-23(2)26(22-30-20-13-14-21-30)29(3)28(31)27(24-16-9-6-10-17-24)25-18-11-7-12-19-25/h4-12,15-19,26-27H,2,13-14,20-22H2,1,3H3/b5-4-,15-8-/t26-/m1/s1.

What are the key properties of N-methyl-N-[(2S,4Z,6Z)-3-methylidene-1-pyrrolidin-1-ylocta-4,6-dien-2-yl]-2,2-diphenylacetamide?

N-methyl-N-[(2S,4Z,6Z)-3-methylidene-1-pyrrolidin-1-ylocta-4,6-dien-2-yl]-2,2-diphenylacetamide has a molecular weight of 414.59 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[(2S,4Z,6Z)-3-methylidene-1-pyrrolidin-1-ylocta-4,6-dien-2-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 134185118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).