(2E,4Z)-N-[3-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-methylhepta-2,4,6-trien-3-amine

C28H33N3 — CID 142333913

About (2E,4Z)-N-[3-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-methylhepta-2,4,6-trien-3-amine

(2E,4Z)-N-[3-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-methylhepta-2,4,6-trien-3-amine (PubChem CID 142333913) has the molecular formula C28H33N3 and a molecular weight of 411.59 g/mol. Its IUPAC name is (2E,4Z)-N-[3-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-methylhepta-2,4,6-trien-3-amine.

Molecular Properties

• Compound Name: (2E,4Z)-N-[3-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-methylhepta-2,4,6-trien-3-amine
• PubChem CID: 142333913
• Molecular Formula: C28H33N3
• Molecular Weight: 411.59 g/mol
• Exact Mass: 411.27
• IUPAC Name: (2E,4Z)-N-[3-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-methylhepta-2,4,6-trien-3-amine
• SMILES: C=C(C)/C=C\C(=C/C)NC(=C)C(=C)c1cc(-c2cncc(CN3CCC3)c2)ccc1C
• InChI: InChI=1S/C28H33N3/c1-7-27(12-9-20(2)3)30-23(6)22(5)28-16-25(11-10-21(28)4)26-15-24(17-29-18-26)19-31-13-8-14-31/h7,9-12,15-18,30H,2,5-6,8,13-14,19H2,1,3-4H3/b12-9-,27-7+
• InChIKey: OBICOEUFRRIENF-ZUJDBIGJSA-N
• XLogP: 6.42
• TPSA: 28.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.59
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-N-[3-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-methylhepta-2,4,6-trien-3-amine?

The IUPAC name of (2E,4Z)-N-[3-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-methylhepta-2,4,6-trien-3-amine (CID 142333913) is (2E,4Z)-N-[3-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-methylhepta-2,4,6-trien-3-amine.

What is the SMILES notation for (2E,4Z)-N-[3-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-methylhepta-2,4,6-trien-3-amine?

The canonical SMILES for (2E,4Z)-N-[3-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-methylhepta-2,4,6-trien-3-amine is C=C(C)/C=C\C(=C/C)NC(=C)C(=C)c1cc(-c2cncc(CN3CCC3)c2)ccc1C.

What is the InChIKey of (2E,4Z)-N-[3-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-methylhepta-2,4,6-trien-3-amine?

The InChIKey is OBICOEUFRRIENF-ZUJDBIGJSA-N. The full InChI is InChI=1S/C28H33N3/c1-7-27(12-9-20(2)3)30-23(6)22(5)28-16-25(11-10-21(28)4)26-15-24(17-29-18-26)19-31-13-8-14-31/h7,9-12,15-18,30H,2,5-6,8,13-14,19H2,1,3-4H3/b12-9-,27-7+.

What are the key properties of (2E,4Z)-N-[3-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-methylhepta-2,4,6-trien-3-amine?

(2E,4Z)-N-[3-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-methylhepta-2,4,6-trien-3-amine has a molecular weight of 411.59 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4Z)-N-[3-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-methylhepta-2,4,6-trien-3-amine is sourced from PubChem (CID 142333913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).