1-N-[2-(3,4-dimethyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N'-(1-ethylcyclohexyl)ethene-1,1-diamine

C26H47N3 — CID 143354089

About 1-N-[2-(3,4-dimethyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N'-(1-ethylcyclohexyl)ethene-1,1-diamine

1-N-[2-(3,4-dimethyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N'-(1-ethylcyclohexyl)ethene-1,1-diamine (PubChem CID 143354089) has the molecular formula C26H47N3 and a molecular weight of 401.68 g/mol. Its IUPAC name is 1-N-[2-(3,4-dimethyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N'-(1-ethylcyclohexyl)ethene-1,1-diamine.

Molecular Properties

• Compound Name: 1-N-[2-(3,4-dimethyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N'-(1-ethylcyclohexyl)ethene-1,1-diamine
• PubChem CID: 143354089
• Molecular Formula: C26H47N3
• Molecular Weight: 401.68 g/mol
• Exact Mass: 401.38
• IUPAC Name: 1-N-[2-(3,4-dimethyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N'-(1-ethylcyclohexyl)ethene-1,1-diamine
• SMILES: C=C(NC(C(=C)N1CC(C)C(C)C1C(=C)C)C(C)(C)C)NC1(CC)CCCCC1
• InChI: InChI=1S/C26H47N3/c1-11-26(15-13-12-14-16-26)28-22(7)27-24(25(8,9)10)21(6)29-17-19(4)20(5)23(29)18(2)3/h19-20,23-24,27-28H,2,6-7,11-17H2,1,3-5,8-10H3
• InChIKey: FQZSDZXKMFUHBX-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 27.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.68
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(3,4-dimethyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N'-(1-ethylcyclohexyl)ethene-1,1-diamine?

The IUPAC name of 1-N-[2-(3,4-dimethyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N'-(1-ethylcyclohexyl)ethene-1,1-diamine (CID 143354089) is 1-N-[2-(3,4-dimethyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N'-(1-ethylcyclohexyl)ethene-1,1-diamine.

What is the SMILES notation for 1-N-[2-(3,4-dimethyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N'-(1-ethylcyclohexyl)ethene-1,1-diamine?

The canonical SMILES for 1-N-[2-(3,4-dimethyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N'-(1-ethylcyclohexyl)ethene-1,1-diamine is C=C(NC(C(=C)N1CC(C)C(C)C1C(=C)C)C(C)(C)C)NC1(CC)CCCCC1.

What is the InChIKey of 1-N-[2-(3,4-dimethyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N'-(1-ethylcyclohexyl)ethene-1,1-diamine?

The InChIKey is FQZSDZXKMFUHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N3/c1-11-26(15-13-12-14-16-26)28-22(7)27-24(25(8,9)10)21(6)29-17-19(4)20(5)23(29)18(2)3/h19-20,23-24,27-28H,2,6-7,11-17H2,1,3-5,8-10H3.

What are the key properties of 1-N-[2-(3,4-dimethyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N'-(1-ethylcyclohexyl)ethene-1,1-diamine?

1-N-[2-(3,4-dimethyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N'-(1-ethylcyclohexyl)ethene-1,1-diamine has a molecular weight of 401.68 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-(3,4-dimethyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N'-(1-ethylcyclohexyl)ethene-1,1-diamine is sourced from PubChem (CID 143354089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).