4-[4-but-1-en-2-yl-7-methylidene-3-(C-methyl-N-prop-2-enylcarbonimidoyl)cyclohepta-2,4-dien-1-yl]-N-propan-2-yl-N-propylpent-4-en-1-amine

C28H44N2 — CID 167265660

About 4-[4-but-1-en-2-yl-7-methylidene-3-(C-methyl-N-prop-2-enylcarbonimidoyl)cyclohepta-2,4-dien-1-yl]-N-propan-2-yl-N-propylpent-4-en-1-amine

4-[4-but-1-en-2-yl-7-methylidene-3-(C-methyl-N-prop-2-enylcarbonimidoyl)cyclohepta-2,4-dien-1-yl]-N-propan-2-yl-N-propylpent-4-en-1-amine (PubChem CID 167265660) has the molecular formula C28H44N2 and a molecular weight of 408.67 g/mol. Its IUPAC name is 4-[4-but-1-en-2-yl-7-methylidene-3-(C-methyl-N-prop-2-enylcarbonimidoyl)cyclohepta-2,4-dien-1-yl]-N-propan-2-yl-N-propylpent-4-en-1-amine.

Molecular Properties

• Compound Name: 4-[4-but-1-en-2-yl-7-methylidene-3-(C-methyl-N-prop-2-enylcarbonimidoyl)cyclohepta-2,4-dien-1-yl]-N-propan-2-yl-N-propylpent-4-en-1-amine
• PubChem CID: 167265660
• Molecular Formula: C28H44N2
• Molecular Weight: 408.67 g/mol
• Exact Mass: 408.35
• IUPAC Name: 4-[4-but-1-en-2-yl-7-methylidene-3-(C-methyl-N-prop-2-enylcarbonimidoyl)cyclohepta-2,4-dien-1-yl]-N-propan-2-yl-N-propylpent-4-en-1-amine
• SMILES: C=CC/N=C(\C)C1=CC(C(=C)CCCN(CCC)C(C)C)C(=C)CC=C1C(=C)CC
• InChI: InChI=1S/C28H44N2/c1-10-17-29-25(9)28-20-27(24(8)15-16-26(28)22(6)12-3)23(7)14-13-19-30(18-11-2)21(4)5/h10,16,20-21,27H,1,6-8,11-15,17-19H2,2-5,9H3/b29-25+
• InChIKey: DKDPCLRGVBPQDX-XLVZBRSZSA-N
• XLogP: 7.49
• TPSA: 15.60 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.67
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-but-1-en-2-yl-7-methylidene-3-(C-methyl-N-prop-2-enylcarbonimidoyl)cyclohepta-2,4-dien-1-yl]-N-propan-2-yl-N-propylpent-4-en-1-amine?

The IUPAC name of 4-[4-but-1-en-2-yl-7-methylidene-3-(C-methyl-N-prop-2-enylcarbonimidoyl)cyclohepta-2,4-dien-1-yl]-N-propan-2-yl-N-propylpent-4-en-1-amine (CID 167265660) is 4-[4-but-1-en-2-yl-7-methylidene-3-(C-methyl-N-prop-2-enylcarbonimidoyl)cyclohepta-2,4-dien-1-yl]-N-propan-2-yl-N-propylpent-4-en-1-amine.

What is the SMILES notation for 4-[4-but-1-en-2-yl-7-methylidene-3-(C-methyl-N-prop-2-enylcarbonimidoyl)cyclohepta-2,4-dien-1-yl]-N-propan-2-yl-N-propylpent-4-en-1-amine?

The canonical SMILES for 4-[4-but-1-en-2-yl-7-methylidene-3-(C-methyl-N-prop-2-enylcarbonimidoyl)cyclohepta-2,4-dien-1-yl]-N-propan-2-yl-N-propylpent-4-en-1-amine is C=CC/N=C(\C)C1=CC(C(=C)CCCN(CCC)C(C)C)C(=C)CC=C1C(=C)CC.

What is the InChIKey of 4-[4-but-1-en-2-yl-7-methylidene-3-(C-methyl-N-prop-2-enylcarbonimidoyl)cyclohepta-2,4-dien-1-yl]-N-propan-2-yl-N-propylpent-4-en-1-amine?

The InChIKey is DKDPCLRGVBPQDX-XLVZBRSZSA-N. The full InChI is InChI=1S/C28H44N2/c1-10-17-29-25(9)28-20-27(24(8)15-16-26(28)22(6)12-3)23(7)14-13-19-30(18-11-2)21(4)5/h10,16,20-21,27H,1,6-8,11-15,17-19H2,2-5,9H3/b29-25+.

What are the key properties of 4-[4-but-1-en-2-yl-7-methylidene-3-(C-methyl-N-prop-2-enylcarbonimidoyl)cyclohepta-2,4-dien-1-yl]-N-propan-2-yl-N-propylpent-4-en-1-amine?

4-[4-but-1-en-2-yl-7-methylidene-3-(C-methyl-N-prop-2-enylcarbonimidoyl)cyclohepta-2,4-dien-1-yl]-N-propan-2-yl-N-propylpent-4-en-1-amine has a molecular weight of 408.67 g/mol, XLogP of 7.49, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-but-1-en-2-yl-7-methylidene-3-(C-methyl-N-prop-2-enylcarbonimidoyl)cyclohepta-2,4-dien-1-yl]-N-propan-2-yl-N-propylpent-4-en-1-amine is sourced from PubChem (CID 167265660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).