1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(1-propylpiperidin-4-yl)urea

C29H37N5O2 — CID 25129333

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

1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(1-propylpiperidin-4-yl)urea (PubChem CID 25129333) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(1-propylpiperidin-4-yl)urea.

Molecular Properties

• Compound Name: 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(1-propylpiperidin-4-yl)urea
• PubChem CID: 25129333
• Molecular Formula: C29H37N5O2
• Molecular Weight: 487.65 g/mol
• Exact Mass: 487.29
• IUPAC Name: 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(1-propylpiperidin-4-yl)urea
• SMILES: CCCN1CCC(NC(=O)Nc2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C)CC1
• InChI: InChI=1S/C29H37N5O2/c1-3-14-33-15-12-26(13-16-33)31-29(36)32-27-19-25(7-4-21(27)2)28(35)34-17-10-24(11-18-34)23-8-5-22(20-30)6-9-23/h4-9,19,24,26H,3,10-18H2,1-2H3,(H2,31,32,36)
• InChIKey: DIUBEOKCFRESME-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 88.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.65
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(1-propylpiperidin-4-yl)urea (CID 25129333) is 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(1-propylpiperidin-4-yl)urea.

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

The canonical SMILES for 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(1-propylpiperidin-4-yl)urea is CCCN1CCC(NC(=O)Nc2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C)CC1.

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

The InChIKey is DIUBEOKCFRESME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-3-14-33-15-12-26(13-16-33)31-29(36)32-27-19-25(7-4-21(27)2)28(35)34-17-10-24(11-18-34)23-8-5-22(20-30)6-9-23/h4-9,19,24,26H,3,10-18H2,1-2H3,(H2,31,32,36).

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

1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(1-propylpiperidin-4-yl)urea has a molecular weight of 487.65 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(1-propylpiperidin-4-yl)urea is sourced from PubChem (CID 25129333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).