(Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile

C₁₈H₃₁N₃O — CID 108831872

About (Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile

(Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 108831872) has the molecular formula C₁₈H₃₁N₃O and a molecular weight of 305.47 g/mol. Its IUPAC name is (Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
• PubChem CID: 108831872
• Molecular Formula: C₁₈H₃₁N₃O
• Molecular Weight: 305.47 g/mol
• Exact Mass: 305.25
• IUPAC Name: (Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
• SMILES: CCCCN(/C=C(/C#N)C(=O)N1CCC(C)CC1)CCCC
• InChI: InChI=1S/C18H31N3O/c1-4-6-10-20(11-7-5-2)15-17(14-19)18(22)21-12-8-16(3)9-13-21/h15-16H,4-13H2,1-3H3/b17-15-
• InChIKey: GGVXQQALOUCNOR-ICFOKQHNSA-N
• XLogP: 3.55
• TPSA: 47.34 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.47
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?

The IUPAC name of (Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile (CID 108831872) is (Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile is CCCCN(/C=C(/C#N)C(=O)N1CCC(C)CC1)CCCC.

What is the InChIKey of (Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?

The InChIKey is GGVXQQALOUCNOR-ICFOKQHNSA-N. The full InChI is InChI=1S/C18H31N3O/c1-4-6-10-20(11-7-5-2)15-17(14-19)18(22)21-12-8-16(3)9-13-21/h15-16H,4-13H2,1-3H3/b17-15-.

What are the key properties of (Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?

(Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 305.47 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108831872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 108831872 — identifiers, structure, computed properties (public domain)

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