[(4E)-cyclooct-4-en-1-yl] N-[4-[4-(3-methylbut-1-ynyl)anilino]-4-oxobutyl]carbamate

C24H32N2O3 — CID 166990955

About [(4E)-cyclooct-4-en-1-yl] N-[4-[4-(3-methylbut-1-ynyl)anilino]-4-oxobutyl]carbamate

[(4E)-cyclooct-4-en-1-yl] N-[4-[4-(3-methylbut-1-ynyl)anilino]-4-oxobutyl]carbamate (PubChem CID 166990955) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is [(4E)-cyclooct-4-en-1-yl] N-[4-[4-(3-methylbut-1-ynyl)anilino]-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: [(4E)-cyclooct-4-en-1-yl] N-[4-[4-(3-methylbut-1-ynyl)anilino]-4-oxobutyl]carbamate
• PubChem CID: 166990955
• Molecular Formula: C24H32N2O3
• Molecular Weight: 396.53 g/mol
• Exact Mass: 396.24
• IUPAC Name: [(4E)-cyclooct-4-en-1-yl] N-[4-[4-(3-methylbut-1-ynyl)anilino]-4-oxobutyl]carbamate
• SMILES: CC(C)C#Cc1ccc(NC(=O)CCCNC(=O)OC2CC/C=C\CCC2)cc1
• InChI: InChI=1S/C24H32N2O3/c1-19(2)12-13-20-14-16-21(17-15-20)26-23(27)11-8-18-25-24(28)29-22-9-6-4-3-5-7-10-22/h3-4,14-17,19,22H,5-11,18H2,1-2H3,(H,25,28)(H,26,27)/b4-3-
• InChIKey: KXTSEOYRCDYUEZ-ARJAWSKDSA-N
• XLogP: 5.03
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.53
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4E)-cyclooct-4-en-1-yl] N-[4-[4-(3-methylbut-1-ynyl)anilino]-4-oxobutyl]carbamate?

The IUPAC name of [(4E)-cyclooct-4-en-1-yl] N-[4-[4-(3-methylbut-1-ynyl)anilino]-4-oxobutyl]carbamate (CID 166990955) is [(4E)-cyclooct-4-en-1-yl] N-[4-[4-(3-methylbut-1-ynyl)anilino]-4-oxobutyl]carbamate.

What is the SMILES notation for [(4E)-cyclooct-4-en-1-yl] N-[4-[4-(3-methylbut-1-ynyl)anilino]-4-oxobutyl]carbamate?

The canonical SMILES for [(4E)-cyclooct-4-en-1-yl] N-[4-[4-(3-methylbut-1-ynyl)anilino]-4-oxobutyl]carbamate is CC(C)C#Cc1ccc(NC(=O)CCCNC(=O)OC2CC/C=C\CCC2)cc1.

What is the InChIKey of [(4E)-cyclooct-4-en-1-yl] N-[4-[4-(3-methylbut-1-ynyl)anilino]-4-oxobutyl]carbamate?

The InChIKey is KXTSEOYRCDYUEZ-ARJAWSKDSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-19(2)12-13-20-14-16-21(17-15-20)26-23(27)11-8-18-25-24(28)29-22-9-6-4-3-5-7-10-22/h3-4,14-17,19,22H,5-11,18H2,1-2H3,(H,25,28)(H,26,27)/b4-3-.

What are the key properties of [(4E)-cyclooct-4-en-1-yl] N-[4-[4-(3-methylbut-1-ynyl)anilino]-4-oxobutyl]carbamate?

[(4E)-cyclooct-4-en-1-yl] N-[4-[4-(3-methylbut-1-ynyl)anilino]-4-oxobutyl]carbamate has a molecular weight of 396.53 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-cyclooct-4-en-1-yl] N-[4-[4-(3-methylbut-1-ynyl)anilino]-4-oxobutyl]carbamate is sourced from PubChem (CID 166990955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).