(2E,4E)-5-(3-methoxyphenyl)-4-methyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide

C29H40N2O2 — CID 22840644

About (2E,4E)-5-(3-methoxyphenyl)-4-methyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide

(2E,4E)-5-(3-methoxyphenyl)-4-methyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide (PubChem CID 22840644) has the molecular formula C29H40N2O2 and a molecular weight of 448.65 g/mol. Its IUPAC name is (2E,4E)-5-(3-methoxyphenyl)-4-methyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide.

Molecular Properties

• Compound Name: (2E,4E)-5-(3-methoxyphenyl)-4-methyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide
• PubChem CID: 22840644
• Molecular Formula: C29H40N2O2
• Molecular Weight: 448.65 g/mol
• Exact Mass: 448.31
• IUPAC Name: (2E,4E)-5-(3-methoxyphenyl)-4-methyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide
• SMILES: CCCCCC/C(=C(C)\C=C\C(=O)N[C@H](C)CCCc1cccnc1)c1cccc(OC)c1
• InChI: InChI=1S/C29H40N2O2/c1-5-6-7-8-17-28(26-15-10-16-27(21-26)33-4)23(2)18-19-29(32)31-24(3)12-9-13-25-14-11-20-30-22-25/h10-11,14-16,18-22,24H,5-9,12-13,17H2,1-4H3,(H,31,32)/b19-18+,28-23+/t24-/m1/s1
• InChIKey: ZVIIDHLCZCXBGO-BYXYEUBQSA-N
• XLogP: 6.92
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.65
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(3-methoxyphenyl)-4-methyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide?

The IUPAC name of (2E,4E)-5-(3-methoxyphenyl)-4-methyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide (CID 22840644) is (2E,4E)-5-(3-methoxyphenyl)-4-methyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide.

What is the SMILES notation for (2E,4E)-5-(3-methoxyphenyl)-4-methyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide?

The canonical SMILES for (2E,4E)-5-(3-methoxyphenyl)-4-methyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide is CCCCCC/C(=C(C)\C=C\C(=O)N[C@H](C)CCCc1cccnc1)c1cccc(OC)c1.

What is the InChIKey of (2E,4E)-5-(3-methoxyphenyl)-4-methyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide?

The InChIKey is ZVIIDHLCZCXBGO-BYXYEUBQSA-N. The full InChI is InChI=1S/C29H40N2O2/c1-5-6-7-8-17-28(26-15-10-16-27(21-26)33-4)23(2)18-19-29(32)31-24(3)12-9-13-25-14-11-20-30-22-25/h10-11,14-16,18-22,24H,5-9,12-13,17H2,1-4H3,(H,31,32)/b19-18+,28-23+/t24-/m1/s1.

What are the key properties of (2E,4E)-5-(3-methoxyphenyl)-4-methyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide?

(2E,4E)-5-(3-methoxyphenyl)-4-methyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide has a molecular weight of 448.65 g/mol, XLogP of 6.92, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-5-(3-methoxyphenyl)-4-methyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide is sourced from PubChem (CID 22840644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).