(3E,5Z)-5-(1-but-1-en-2-yl-6-butyl-2-methylidenepiperidin-3-ylidene)-N-(2,2-difluoropropyl)-3-methylpenta-1,3-dien-2-amine

C23H36F2N2 — CID 155002067

About (3E,5Z)-5-(1-but-1-en-2-yl-6-butyl-2-methylidenepiperidin-3-ylidene)-N-(2,2-difluoropropyl)-3-methylpenta-1,3-dien-2-amine

(3E,5Z)-5-(1-but-1-en-2-yl-6-butyl-2-methylidenepiperidin-3-ylidene)-N-(2,2-difluoropropyl)-3-methylpenta-1,3-dien-2-amine (PubChem CID 155002067) has the molecular formula C23H36F2N2 and a molecular weight of 378.55 g/mol. Its IUPAC name is (3E,5Z)-5-(1-but-1-en-2-yl-6-butyl-2-methylidenepiperidin-3-ylidene)-N-(2,2-difluoropropyl)-3-methylpenta-1,3-dien-2-amine.

Molecular Properties

• Compound Name: (3E,5Z)-5-(1-but-1-en-2-yl-6-butyl-2-methylidenepiperidin-3-ylidene)-N-(2,2-difluoropropyl)-3-methylpenta-1,3-dien-2-amine
• PubChem CID: 155002067
• Molecular Formula: C23H36F2N2
• Molecular Weight: 378.55 g/mol
• Exact Mass: 378.28
• IUPAC Name: (3E,5Z)-5-(1-but-1-en-2-yl-6-butyl-2-methylidenepiperidin-3-ylidene)-N-(2,2-difluoropropyl)-3-methylpenta-1,3-dien-2-amine
• SMILES: C=C(NCC(C)(F)F)/C(C)=C/C=C1/CCC(CCCC)N(C(=C)CC)C1=C
• InChI: InChI=1S/C23H36F2N2/c1-8-10-11-22-15-14-21(20(6)27(22)18(4)9-2)13-12-17(3)19(5)26-16-23(7,24)25/h12-13,22,26H,4-6,8-11,14-16H2,1-3,7H3/b17-12+,21-13-
• InChIKey: WVBNHXBIZRCTQI-VPCIMLDVSA-N
• XLogP: 6.71
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.55
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
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 (3E,5Z)-5-(1-but-1-en-2-yl-6-butyl-2-methylidenepiperidin-3-ylidene)-N-(2,2-difluoropropyl)-3-methylpenta-1,3-dien-2-amine?

The IUPAC name of (3E,5Z)-5-(1-but-1-en-2-yl-6-butyl-2-methylidenepiperidin-3-ylidene)-N-(2,2-difluoropropyl)-3-methylpenta-1,3-dien-2-amine (CID 155002067) is (3E,5Z)-5-(1-but-1-en-2-yl-6-butyl-2-methylidenepiperidin-3-ylidene)-N-(2,2-difluoropropyl)-3-methylpenta-1,3-dien-2-amine.

What is the SMILES notation for (3E,5Z)-5-(1-but-1-en-2-yl-6-butyl-2-methylidenepiperidin-3-ylidene)-N-(2,2-difluoropropyl)-3-methylpenta-1,3-dien-2-amine?

The canonical SMILES for (3E,5Z)-5-(1-but-1-en-2-yl-6-butyl-2-methylidenepiperidin-3-ylidene)-N-(2,2-difluoropropyl)-3-methylpenta-1,3-dien-2-amine is C=C(NCC(C)(F)F)/C(C)=C/C=C1/CCC(CCCC)N(C(=C)CC)C1=C.

What is the InChIKey of (3E,5Z)-5-(1-but-1-en-2-yl-6-butyl-2-methylidenepiperidin-3-ylidene)-N-(2,2-difluoropropyl)-3-methylpenta-1,3-dien-2-amine?

The InChIKey is WVBNHXBIZRCTQI-VPCIMLDVSA-N. The full InChI is InChI=1S/C23H36F2N2/c1-8-10-11-22-15-14-21(20(6)27(22)18(4)9-2)13-12-17(3)19(5)26-16-23(7,24)25/h12-13,22,26H,4-6,8-11,14-16H2,1-3,7H3/b17-12+,21-13-.

What are the key properties of (3E,5Z)-5-(1-but-1-en-2-yl-6-butyl-2-methylidenepiperidin-3-ylidene)-N-(2,2-difluoropropyl)-3-methylpenta-1,3-dien-2-amine?

(3E,5Z)-5-(1-but-1-en-2-yl-6-butyl-2-methylidenepiperidin-3-ylidene)-N-(2,2-difluoropropyl)-3-methylpenta-1,3-dien-2-amine has a molecular weight of 378.55 g/mol, XLogP of 6.71, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5Z)-5-(1-but-1-en-2-yl-6-butyl-2-methylidenepiperidin-3-ylidene)-N-(2,2-difluoropropyl)-3-methylpenta-1,3-dien-2-amine is sourced from PubChem (CID 155002067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).