(3-aminopiperidin-1-yl)-[1-[(2E,4E)-3,4-dimethyl-5-(2-methylphenyl)penta-2,4-dien-2-yl]-2-methylidene-4-pyridinyl]methanone;propan-1-amine

C29H42N4O — CID 162730506

About (3-aminopiperidin-1-yl)-[1-[(2E,4E)-3,4-dimethyl-5-(2-methylphenyl)penta-2,4-dien-2-yl]-2-methylidene-4-pyridinyl]methanone;propan-1-amine

(3-aminopiperidin-1-yl)-[1-[(2E,4E)-3,4-dimethyl-5-(2-methylphenyl)penta-2,4-dien-2-yl]-2-methylidene-4-pyridinyl]methanone;propan-1-amine (PubChem CID 162730506) has the molecular formula C29H42N4O and a molecular weight of 462.68 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-[1-[(2E,4E)-3,4-dimethyl-5-(2-methylphenyl)penta-2,4-dien-2-yl]-2-methylidene-4-pyridinyl]methanone;propan-1-amine.

Molecular Properties

• Compound Name: (3-aminopiperidin-1-yl)-[1-[(2E,4E)-3,4-dimethyl-5-(2-methylphenyl)penta-2,4-dien-2-yl]-2-methylidene-4-pyridinyl]methanone;propan-1-amine
• PubChem CID: 162730506
• Molecular Formula: C29H42N4O
• Molecular Weight: 462.68 g/mol
• Exact Mass: 462.34
• IUPAC Name: (3-aminopiperidin-1-yl)-[1-[(2E,4E)-3,4-dimethyl-5-(2-methylphenyl)penta-2,4-dien-2-yl]-2-methylidene-4-pyridinyl]methanone;propan-1-amine
• SMILES: C=C1C=C(C(=O)N2CCCC(N)C2)C=CN1/C(C)=C(C)/C(C)=C/c1ccccc1C.CCCN
• InChI: InChI=1S/C26H33N3O.C3H9N/c1-18-9-6-7-10-23(18)15-19(2)21(4)22(5)29-14-12-24(16-20(29)3)26(30)28-13-8-11-25(27)17-28;1-2-3-4/h6-7,9-10,12,14-16,25H,3,8,11,13,17,27H2,1-2,4-5H3;2-4H2,1H3/b19-15+,22-21+
• InChIKey: WPQYGYRMVSZXLK-MATZCGGFSA-N
• XLogP: 5.27
• TPSA: 75.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.68
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-[1-[(2E,4E)-3,4-dimethyl-5-(2-methylphenyl)penta-2,4-dien-2-yl]-2-methylidene-4-pyridinyl]methanone;propan-1-amine?

The IUPAC name of (3-aminopiperidin-1-yl)-[1-[(2E,4E)-3,4-dimethyl-5-(2-methylphenyl)penta-2,4-dien-2-yl]-2-methylidene-4-pyridinyl]methanone;propan-1-amine (CID 162730506) is (3-aminopiperidin-1-yl)-[1-[(2E,4E)-3,4-dimethyl-5-(2-methylphenyl)penta-2,4-dien-2-yl]-2-methylidene-4-pyridinyl]methanone;propan-1-amine.

What is the SMILES notation for (3-aminopiperidin-1-yl)-[1-[(2E,4E)-3,4-dimethyl-5-(2-methylphenyl)penta-2,4-dien-2-yl]-2-methylidene-4-pyridinyl]methanone;propan-1-amine?

The canonical SMILES for (3-aminopiperidin-1-yl)-[1-[(2E,4E)-3,4-dimethyl-5-(2-methylphenyl)penta-2,4-dien-2-yl]-2-methylidene-4-pyridinyl]methanone;propan-1-amine is C=C1C=C(C(=O)N2CCCC(N)C2)C=CN1/C(C)=C(C)/C(C)=C/c1ccccc1C.CCCN.

What is the InChIKey of (3-aminopiperidin-1-yl)-[1-[(2E,4E)-3,4-dimethyl-5-(2-methylphenyl)penta-2,4-dien-2-yl]-2-methylidene-4-pyridinyl]methanone;propan-1-amine?

The InChIKey is WPQYGYRMVSZXLK-MATZCGGFSA-N. The full InChI is InChI=1S/C26H33N3O.C3H9N/c1-18-9-6-7-10-23(18)15-19(2)21(4)22(5)29-14-12-24(16-20(29)3)26(30)28-13-8-11-25(27)17-28;1-2-3-4/h6-7,9-10,12,14-16,25H,3,8,11,13,17,27H2,1-2,4-5H3;2-4H2,1H3/b19-15+,22-21+;.

What are the key properties of (3-aminopiperidin-1-yl)-[1-[(2E,4E)-3,4-dimethyl-5-(2-methylphenyl)penta-2,4-dien-2-yl]-2-methylidene-4-pyridinyl]methanone;propan-1-amine?

(3-aminopiperidin-1-yl)-[1-[(2E,4E)-3,4-dimethyl-5-(2-methylphenyl)penta-2,4-dien-2-yl]-2-methylidene-4-pyridinyl]methanone;propan-1-amine has a molecular weight of 462.68 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-aminopiperidin-1-yl)-[1-[(2E,4E)-3,4-dimethyl-5-(2-methylphenyl)penta-2,4-dien-2-yl]-2-methylidene-4-pyridinyl]methanone;propan-1-amine is sourced from PubChem (CID 162730506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).