4-[(5,6-dimethylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(2E)-4-(4-methylpiperidin-1-yl)penta-2,4-dien-2-yl]cyclohexan-1-amine

C31H47N3 — CID 139420168

About 4-[(5,6-dimethylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(2E)-4-(4-methylpiperidin-1-yl)penta-2,4-dien-2-yl]cyclohexan-1-amine

4-[(5,6-dimethylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(2E)-4-(4-methylpiperidin-1-yl)penta-2,4-dien-2-yl]cyclohexan-1-amine (PubChem CID 139420168) has the molecular formula C31H47N3 and a molecular weight of 461.74 g/mol. Its IUPAC name is 4-[(5,6-dimethylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(2E)-4-(4-methylpiperidin-1-yl)penta-2,4-dien-2-yl]cyclohexan-1-amine.

Molecular Properties

• Compound Name: 4-[(5,6-dimethylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(2E)-4-(4-methylpiperidin-1-yl)penta-2,4-dien-2-yl]cyclohexan-1-amine
• PubChem CID: 139420168
• Molecular Formula: C31H47N3
• Molecular Weight: 461.74 g/mol
• Exact Mass: 461.38
• IUPAC Name: 4-[(5,6-dimethylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(2E)-4-(4-methylpiperidin-1-yl)penta-2,4-dien-2-yl]cyclohexan-1-amine
• SMILES: C=C(/C=C(\C)NC1CCC(Cc2cc(N3CCCCC3)cc(=C)c2=C)CC1)N1CCC(C)CC1
• InChI: InChI=1S/C31H47N3/c1-23-13-17-33(18-14-23)26(4)20-25(3)32-30-11-9-28(10-12-30)21-29-22-31(19-24(2)27(29)5)34-15-7-6-8-16-34/h19-20,22-23,28,30,32H,2,4-18,21H2,1,3H3/b25-20+
• InChIKey: JOSADKPLKPIHPZ-LKUDQCMESA-N
• XLogP: 5.34
• TPSA: 18.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.74
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dimethylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(2E)-4-(4-methylpiperidin-1-yl)penta-2,4-dien-2-yl]cyclohexan-1-amine?

The IUPAC name of 4-[(5,6-dimethylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(2E)-4-(4-methylpiperidin-1-yl)penta-2,4-dien-2-yl]cyclohexan-1-amine (CID 139420168) is 4-[(5,6-dimethylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(2E)-4-(4-methylpiperidin-1-yl)penta-2,4-dien-2-yl]cyclohexan-1-amine.

What is the SMILES notation for 4-[(5,6-dimethylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(2E)-4-(4-methylpiperidin-1-yl)penta-2,4-dien-2-yl]cyclohexan-1-amine?

The canonical SMILES for 4-[(5,6-dimethylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(2E)-4-(4-methylpiperidin-1-yl)penta-2,4-dien-2-yl]cyclohexan-1-amine is C=C(/C=C(\C)NC1CCC(Cc2cc(N3CCCCC3)cc(=C)c2=C)CC1)N1CCC(C)CC1.

What is the InChIKey of 4-[(5,6-dimethylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(2E)-4-(4-methylpiperidin-1-yl)penta-2,4-dien-2-yl]cyclohexan-1-amine?

The InChIKey is JOSADKPLKPIHPZ-LKUDQCMESA-N. The full InChI is InChI=1S/C31H47N3/c1-23-13-17-33(18-14-23)26(4)20-25(3)32-30-11-9-28(10-12-30)21-29-22-31(19-24(2)27(29)5)34-15-7-6-8-16-34/h19-20,22-23,28,30,32H,2,4-18,21H2,1,3H3/b25-20+.

What are the key properties of 4-[(5,6-dimethylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(2E)-4-(4-methylpiperidin-1-yl)penta-2,4-dien-2-yl]cyclohexan-1-amine?

4-[(5,6-dimethylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(2E)-4-(4-methylpiperidin-1-yl)penta-2,4-dien-2-yl]cyclohexan-1-amine has a molecular weight of 461.74 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5,6-dimethylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(2E)-4-(4-methylpiperidin-1-yl)penta-2,4-dien-2-yl]cyclohexan-1-amine is sourced from PubChem (CID 139420168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).