4-[3-[2-[(1Z)-buta-1,3-dienyl]-4-ethynyl-3-methylcyclohexa-1,3-dien-1-yl]-5-methylpiperidin-1-yl]-N,N-dimethylbut-1-en-2-amine

C25H36N2 — CID 155183518

About 4-[3-[2-[(1Z)-buta-1,3-dienyl]-4-ethynyl-3-methylcyclohexa-1,3-dien-1-yl]-5-methylpiperidin-1-yl]-N,N-dimethylbut-1-en-2-amine

4-[3-[2-[(1Z)-buta-1,3-dienyl]-4-ethynyl-3-methylcyclohexa-1,3-dien-1-yl]-5-methylpiperidin-1-yl]-N,N-dimethylbut-1-en-2-amine (PubChem CID 155183518) has the molecular formula C25H36N2 and a molecular weight of 364.58 g/mol. Its IUPAC name is 4-[3-[2-[(1Z)-buta-1,3-dienyl]-4-ethynyl-3-methylcyclohexa-1,3-dien-1-yl]-5-methylpiperidin-1-yl]-N,N-dimethylbut-1-en-2-amine.

Molecular Properties

• Compound Name: 4-[3-[2-[(1Z)-buta-1,3-dienyl]-4-ethynyl-3-methylcyclohexa-1,3-dien-1-yl]-5-methylpiperidin-1-yl]-N,N-dimethylbut-1-en-2-amine
• PubChem CID: 155183518
• Molecular Formula: C25H36N2
• Molecular Weight: 364.58 g/mol
• Exact Mass: 364.29
• IUPAC Name: 4-[3-[2-[(1Z)-buta-1,3-dienyl]-4-ethynyl-3-methylcyclohexa-1,3-dien-1-yl]-5-methylpiperidin-1-yl]-N,N-dimethylbut-1-en-2-amine
• SMILES: C#CC1=C(C)C(/C=C\C=C)=C(C2CC(C)CN(CCC(=C)N(C)C)C2)CC1
• InChI: InChI=1S/C25H36N2/c1-8-10-11-24-21(5)22(9-2)12-13-25(24)23-16-19(3)17-27(18-23)15-14-20(4)26(6)7/h2,8,10-11,19,23H,1,4,12-18H2,3,5-7H3/b11-10-
• InChIKey: JHJYNZJPPQVMGM-KHPPLWFESA-N
• XLogP: 5.19
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.58
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(1Z)-buta-1,3-dienyl]-4-ethynyl-3-methylcyclohexa-1,3-dien-1-yl]-5-methylpiperidin-1-yl]-N,N-dimethylbut-1-en-2-amine?

The IUPAC name of 4-[3-[2-[(1Z)-buta-1,3-dienyl]-4-ethynyl-3-methylcyclohexa-1,3-dien-1-yl]-5-methylpiperidin-1-yl]-N,N-dimethylbut-1-en-2-amine (CID 155183518) is 4-[3-[2-[(1Z)-buta-1,3-dienyl]-4-ethynyl-3-methylcyclohexa-1,3-dien-1-yl]-5-methylpiperidin-1-yl]-N,N-dimethylbut-1-en-2-amine.

What is the SMILES notation for 4-[3-[2-[(1Z)-buta-1,3-dienyl]-4-ethynyl-3-methylcyclohexa-1,3-dien-1-yl]-5-methylpiperidin-1-yl]-N,N-dimethylbut-1-en-2-amine?

The canonical SMILES for 4-[3-[2-[(1Z)-buta-1,3-dienyl]-4-ethynyl-3-methylcyclohexa-1,3-dien-1-yl]-5-methylpiperidin-1-yl]-N,N-dimethylbut-1-en-2-amine is C#CC1=C(C)C(/C=C\C=C)=C(C2CC(C)CN(CCC(=C)N(C)C)C2)CC1.

What is the InChIKey of 4-[3-[2-[(1Z)-buta-1,3-dienyl]-4-ethynyl-3-methylcyclohexa-1,3-dien-1-yl]-5-methylpiperidin-1-yl]-N,N-dimethylbut-1-en-2-amine?

The InChIKey is JHJYNZJPPQVMGM-KHPPLWFESA-N. The full InChI is InChI=1S/C25H36N2/c1-8-10-11-24-21(5)22(9-2)12-13-25(24)23-16-19(3)17-27(18-23)15-14-20(4)26(6)7/h2,8,10-11,19,23H,1,4,12-18H2,3,5-7H3/b11-10-.

What are the key properties of 4-[3-[2-[(1Z)-buta-1,3-dienyl]-4-ethynyl-3-methylcyclohexa-1,3-dien-1-yl]-5-methylpiperidin-1-yl]-N,N-dimethylbut-1-en-2-amine?

4-[3-[2-[(1Z)-buta-1,3-dienyl]-4-ethynyl-3-methylcyclohexa-1,3-dien-1-yl]-5-methylpiperidin-1-yl]-N,N-dimethylbut-1-en-2-amine has a molecular weight of 364.58 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[(1Z)-buta-1,3-dienyl]-4-ethynyl-3-methylcyclohexa-1,3-dien-1-yl]-5-methylpiperidin-1-yl]-N,N-dimethylbut-1-en-2-amine is sourced from PubChem (CID 155183518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).