tert-butyl N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-N-[[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]amino]carbamate

C33H56N6O2 — CID 67380246

About tert-butyl N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-N-[[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]amino]carbamate

tert-butyl N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-N-[[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]amino]carbamate (PubChem CID 67380246) has the molecular formula C33H56N6O2 and a molecular weight of 568.85 g/mol. Its IUPAC name is tert-butyl N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-N-[[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-N-[[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]amino]carbamate
• PubChem CID: 67380246
• Molecular Formula: C33H56N6O2
• Molecular Weight: 568.85 g/mol
• Exact Mass: 568.45
• IUPAC Name: tert-butyl N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-N-[[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]amino]carbamate
• SMILES: CCc1cc(CC)n(CC2CCC(NN(C(=O)OC(C)(C)C)C3CCC(Cn4nc(CC)cc4CC)CC3)CC2)n1
• InChI: InChI=1S/C33H56N6O2/c1-8-26-20-29(10-3)37(34-26)22-24-12-16-28(17-13-24)36-39(32(40)41-33(5,6)7)31-18-14-25(15-19-31)23-38-30(11-4)21-27(9-2)35-38/h20-21,24-25,28,31,36H,8-19,22-23H2,1-7H3
• InChIKey: WPCHRNCRLLOEGE-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 77.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.85
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-N-[[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]amino]carbamate?

The IUPAC name of tert-butyl N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-N-[[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]amino]carbamate (CID 67380246) is tert-butyl N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-N-[[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]amino]carbamate.

What is the SMILES notation for tert-butyl N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-N-[[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]amino]carbamate?

The canonical SMILES for tert-butyl N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-N-[[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]amino]carbamate is CCc1cc(CC)n(CC2CCC(NN(C(=O)OC(C)(C)C)C3CCC(Cn4nc(CC)cc4CC)CC3)CC2)n1.

What is the InChIKey of tert-butyl N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-N-[[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]amino]carbamate?

The InChIKey is WPCHRNCRLLOEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N6O2/c1-8-26-20-29(10-3)37(34-26)22-24-12-16-28(17-13-24)36-39(32(40)41-33(5,6)7)31-18-14-25(15-19-31)23-38-30(11-4)21-27(9-2)35-38/h20-21,24-25,28,31,36H,8-19,22-23H2,1-7H3.

What are the key properties of tert-butyl N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-N-[[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]amino]carbamate?

tert-butyl N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-N-[[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]amino]carbamate has a molecular weight of 568.85 g/mol, XLogP of 6.89, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-N-[[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]amino]carbamate is sourced from PubChem (CID 67380246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).