1-N'-[2-(3-tert-butyl-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N-(1-cyclobutyl-4-methylpent-4-enyl)ethene-1,1-diamine

C31H55N3 — CID 143358842

About 1-N'-[2-(3-tert-butyl-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N-(1-cyclobutyl-4-methylpent-4-enyl)ethene-1,1-diamine

1-N'-[2-(3-tert-butyl-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N-(1-cyclobutyl-4-methylpent-4-enyl)ethene-1,1-diamine (PubChem CID 143358842) has the molecular formula C31H55N3 and a molecular weight of 469.80 g/mol. Its IUPAC name is 1-N'-[2-(3-tert-butyl-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N-(1-cyclobutyl-4-methylpent-4-enyl)ethene-1,1-diamine.

Molecular Properties

• Compound Name: 1-N'-[2-(3-tert-butyl-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N-(1-cyclobutyl-4-methylpent-4-enyl)ethene-1,1-diamine
• PubChem CID: 143358842
• Molecular Formula: C31H55N3
• Molecular Weight: 469.80 g/mol
• Exact Mass: 469.44
• IUPAC Name: 1-N'-[2-(3-tert-butyl-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N-(1-cyclobutyl-4-methylpent-4-enyl)ethene-1,1-diamine
• SMILES: C=C(C)CCC(NC(=C)NC(C(=C)N1CC(C)C(C(C)(C)C)C1C(=C)C)C(C)(C)C)C1CCC1
• InChI: InChI=1S/C31H55N3/c1-20(2)17-18-26(25-15-14-16-25)32-24(7)33-29(31(11,12)13)23(6)34-19-22(5)27(30(8,9)10)28(34)21(3)4/h22,25-29,32-33H,1,3,6-7,14-19H2,2,4-5,8-13H3
• InChIKey: ICYRGISVTUGLRC-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 27.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.80
LogP ≤ 5	7.65
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-tert-butyl-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N-(1-cyclobutyl-4-methylpent-4-enyl)ethene-1,1-diamine?

The IUPAC name of 1-N'-[2-(3-tert-butyl-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N-(1-cyclobutyl-4-methylpent-4-enyl)ethene-1,1-diamine (CID 143358842) is 1-N'-[2-(3-tert-butyl-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N-(1-cyclobutyl-4-methylpent-4-enyl)ethene-1,1-diamine.

What is the SMILES notation for 1-N'-[2-(3-tert-butyl-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N-(1-cyclobutyl-4-methylpent-4-enyl)ethene-1,1-diamine?

The canonical SMILES for 1-N'-[2-(3-tert-butyl-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N-(1-cyclobutyl-4-methylpent-4-enyl)ethene-1,1-diamine is C=C(C)CCC(NC(=C)NC(C(=C)N1CC(C)C(C(C)(C)C)C1C(=C)C)C(C)(C)C)C1CCC1.

What is the InChIKey of 1-N'-[2-(3-tert-butyl-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N-(1-cyclobutyl-4-methylpent-4-enyl)ethene-1,1-diamine?

The InChIKey is ICYRGISVTUGLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55N3/c1-20(2)17-18-26(25-15-14-16-25)32-24(7)33-29(31(11,12)13)23(6)34-19-22(5)27(30(8,9)10)28(34)21(3)4/h22,25-29,32-33H,1,3,6-7,14-19H2,2,4-5,8-13H3.

What are the key properties of 1-N'-[2-(3-tert-butyl-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N-(1-cyclobutyl-4-methylpent-4-enyl)ethene-1,1-diamine?

1-N'-[2-(3-tert-butyl-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N-(1-cyclobutyl-4-methylpent-4-enyl)ethene-1,1-diamine has a molecular weight of 469.80 g/mol, XLogP of 7.65, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[2-(3-tert-butyl-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl)-4,4-dimethylpent-1-en-3-yl]-1-N-(1-cyclobutyl-4-methylpent-4-enyl)ethene-1,1-diamine is sourced from PubChem (CID 143358842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).