N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]ethyl]butanamide

C31H41N3O2 — CID 42724692

About N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]ethyl]butanamide

N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]ethyl]butanamide (PubChem CID 42724692) has the molecular formula C31H41N3O2 and a molecular weight of 487.69 g/mol. Its IUPAC name is N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]ethyl]butanamide.

Molecular Properties

• Compound Name: N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]ethyl]butanamide
• PubChem CID: 42724692
• Molecular Formula: C31H41N3O2
• Molecular Weight: 487.69 g/mol
• Exact Mass: 487.32
• IUPAC Name: N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]ethyl]butanamide
• SMILES: CCCC(=O)N(CCN1CCN(C(=O)c2ccc3ccccc3c2)CC1)CC1=CCC2CC1C2(C)C
• InChI: InChI=1S/C31H41N3O2/c1-4-7-29(35)34(22-26-12-13-27-21-28(26)31(27,2)3)19-16-32-14-17-33(18-15-32)30(36)25-11-10-23-8-5-6-9-24(23)20-25/h5-6,8-12,20,27-28H,4,7,13-19,21-22H2,1-3H3
• InChIKey: HWSAMTCBGVZVDG-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.69
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]ethyl]butanamide?

The IUPAC name of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]ethyl]butanamide (CID 42724692) is N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]ethyl]butanamide.

What is the SMILES notation for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]ethyl]butanamide?

The canonical SMILES for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]ethyl]butanamide is CCCC(=O)N(CCN1CCN(C(=O)c2ccc3ccccc3c2)CC1)CC1=CCC2CC1C2(C)C.

What is the InChIKey of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]ethyl]butanamide?

The InChIKey is HWSAMTCBGVZVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O2/c1-4-7-29(35)34(22-26-12-13-27-21-28(26)31(27,2)3)19-16-32-14-17-33(18-15-32)30(36)25-11-10-23-8-5-6-9-24(23)20-25/h5-6,8-12,20,27-28H,4,7,13-19,21-22H2,1-3H3.

What are the key properties of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]ethyl]butanamide?

N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]ethyl]butanamide has a molecular weight of 487.69 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]ethyl]butanamide is sourced from PubChem (CID 42724692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).