1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea

C26H32N4O2 — CID 25128972

About 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea

1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea (PubChem CID 25128972) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea.

Molecular Properties

• Compound Name: 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea
• PubChem CID: 25128972
• Molecular Formula: C26H32N4O2
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.25
• IUPAC Name: 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea
• SMILES: Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)NCC(C)(C)C
• InChI: InChI=1S/C26H32N4O2/c1-18-5-8-22(15-23(18)29-25(32)28-17-26(2,3)4)24(31)30-13-11-21(12-14-30)20-9-6-19(16-27)7-10-20/h5-10,15,21H,11-14,17H2,1-4H3,(H2,28,29,32)
• InChIKey: PCVUKZJXHMXAAH-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 85.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea?

The IUPAC name of 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea (CID 25128972) is 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea.

What is the SMILES notation for 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea?

The canonical SMILES for 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea is Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)NCC(C)(C)C.

What is the InChIKey of 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea?

The InChIKey is PCVUKZJXHMXAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-18-5-8-22(15-23(18)29-25(32)28-17-26(2,3)4)24(31)30-13-11-21(12-14-30)20-9-6-19(16-27)7-10-20/h5-10,15,21H,11-14,17H2,1-4H3,(H2,28,29,32).

What are the key properties of 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea?

1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea has a molecular weight of 432.57 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea is sourced from PubChem (CID 25128972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).