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

C26H38N6O4 — CID 42708868

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

4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(ethylcarbamoyl)amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 42708868) has the molecular formula C26H38N6O4 and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(ethylcarbamoyl)amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(ethylcarbamoyl)amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
• PubChem CID: 42708868
• Molecular Formula: C26H38N6O4
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.30
• IUPAC Name: 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(ethylcarbamoyl)amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
• SMILES: CCNC(=O)N(CCN1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1)CC1=CCC2CC1C2(C)C
• InChI: InChI=1S/C26H38N6O4/c1-4-27-24(33)31(18-19-5-6-20-17-23(19)26(20,2)3)16-13-29-11-14-30(15-12-29)25(34)28-21-7-9-22(10-8-21)32(35)36/h5,7-10,20,23H,4,6,11-18H2,1-3H3,(H,27,33)(H,28,34)
• InChIKey: ZYRXWUVZMIVGSI-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 111.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(ethylcarbamoyl)amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide (CID 42708868) is 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(ethylcarbamoyl)amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide.

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

The canonical SMILES for 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(ethylcarbamoyl)amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide is CCNC(=O)N(CCN1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1)CC1=CCC2CC1C2(C)C.

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

The InChIKey is ZYRXWUVZMIVGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O4/c1-4-27-24(33)31(18-19-5-6-20-17-23(19)26(20,2)3)16-13-29-11-14-30(15-12-29)25(34)28-21-7-9-22(10-8-21)32(35)36/h5,7-10,20,23H,4,6,11-18H2,1-3H3,(H,27,33)(H,28,34).

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

4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(ethylcarbamoyl)amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 498.63 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(ethylcarbamoyl)amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42708868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).