N-[5-[1-[2-[butyl-[(1-methylcyclopent-3-en-1-yl)methyl]amino]ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide

C26H38N4O — CID 176524162

About N-[5-[1-[2-[butyl-[(1-methylcyclopent-3-en-1-yl)methyl]amino]ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide

N-[5-[1-[2-[butyl-[(1-methylcyclopent-3-en-1-yl)methyl]amino]ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide (PubChem CID 176524162) has the molecular formula C26H38N4O and a molecular weight of 422.62 g/mol. Its IUPAC name is N-[5-[1-[2-[butyl-[(1-methylcyclopent-3-en-1-yl)methyl]amino]ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[1-[2-[butyl-[(1-methylcyclopent-3-en-1-yl)methyl]amino]ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide
• PubChem CID: 176524162
• Molecular Formula: C26H38N4O
• Molecular Weight: 422.62 g/mol
• Exact Mass: 422.30
• IUPAC Name: N-[5-[1-[2-[butyl-[(1-methylcyclopent-3-en-1-yl)methyl]amino]ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide
• SMILES: C=C=C(NCCN(CCCC)CC1(C)CC=CC1)c1cnc(C)c(NC(=O)C(=C)C)c1
• InChI: InChI=1S/C26H38N4O/c1-7-9-15-30(19-26(6)12-10-11-13-26)16-14-27-23(8-2)22-17-24(21(5)28-18-22)29-25(31)20(3)4/h10-11,17-18,27H,2-3,7,9,12-16,19H2,1,4-6H3,(H,29,31)
• InChIKey: NYUZGTCYNXEHBP-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 57.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.62
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[2-[butyl-[(1-methylcyclopent-3-en-1-yl)methyl]amino]ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide?

The IUPAC name of N-[5-[1-[2-[butyl-[(1-methylcyclopent-3-en-1-yl)methyl]amino]ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide (CID 176524162) is N-[5-[1-[2-[butyl-[(1-methylcyclopent-3-en-1-yl)methyl]amino]ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[5-[1-[2-[butyl-[(1-methylcyclopent-3-en-1-yl)methyl]amino]ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[5-[1-[2-[butyl-[(1-methylcyclopent-3-en-1-yl)methyl]amino]ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide is C=C=C(NCCN(CCCC)CC1(C)CC=CC1)c1cnc(C)c(NC(=O)C(=C)C)c1.

What is the InChIKey of N-[5-[1-[2-[butyl-[(1-methylcyclopent-3-en-1-yl)methyl]amino]ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide?

The InChIKey is NYUZGTCYNXEHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O/c1-7-9-15-30(19-26(6)12-10-11-13-26)16-14-27-23(8-2)22-17-24(21(5)28-18-22)29-25(31)20(3)4/h10-11,17-18,27H,2-3,7,9,12-16,19H2,1,4-6H3,(H,29,31).

What are the key properties of N-[5-[1-[2-[butyl-[(1-methylcyclopent-3-en-1-yl)methyl]amino]ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide?

N-[5-[1-[2-[butyl-[(1-methylcyclopent-3-en-1-yl)methyl]amino]ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide has a molecular weight of 422.62 g/mol, XLogP of 5.08, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[2-[butyl-[(1-methylcyclopent-3-en-1-yl)methyl]amino]ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide is sourced from PubChem (CID 176524162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).