4-[2-[butylcarbamoyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide

C29H45N5O3 — CID 42707980

About 4-[2-[butylcarbamoyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide

4-[2-[butylcarbamoyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 42707980) has the molecular formula C29H45N5O3 and a molecular weight of 511.71 g/mol. Its IUPAC name is 4-[2-[butylcarbamoyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[butylcarbamoyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
• PubChem CID: 42707980
• Molecular Formula: C29H45N5O3
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.35
• IUPAC Name: 4-[2-[butylcarbamoyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
• SMILES: CCCCNC(=O)N(CCN1CCN(C(=O)Nc2cccc(OC)c2)CC1)CC1=CCC2CC1C2(C)C
• InChI: InChI=1S/C29H45N5O3/c1-5-6-12-30-27(35)34(21-22-10-11-23-19-26(22)29(23,2)3)18-15-32-13-16-33(17-14-32)28(36)31-24-8-7-9-25(20-24)37-4/h7-10,20,23,26H,5-6,11-19,21H2,1-4H3,(H,30,35)(H,31,36)
• InChIKey: HZLDQVLDBQKLIW-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[butylcarbamoyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[2-[butylcarbamoyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide (CID 42707980) is 4-[2-[butylcarbamoyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[2-[butylcarbamoyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[2-[butylcarbamoyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide is CCCCNC(=O)N(CCN1CCN(C(=O)Nc2cccc(OC)c2)CC1)CC1=CCC2CC1C2(C)C.

What is the InChIKey of 4-[2-[butylcarbamoyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide?

The InChIKey is HZLDQVLDBQKLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N5O3/c1-5-6-12-30-27(35)34(21-22-10-11-23-19-26(22)29(23,2)3)18-15-32-13-16-33(17-14-32)28(36)31-24-8-7-9-25(20-24)37-4/h7-10,20,23,26H,5-6,11-19,21H2,1-4H3,(H,30,35)(H,31,36).

What are the key properties of 4-[2-[butylcarbamoyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide?

4-[2-[butylcarbamoyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 511.71 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[butylcarbamoyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42707980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).