1-[(4-chlorophenyl)methyl]-3-[6-(4-piperidin-1-ylpiperidine-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]urea

C26H38ClN5O2 — CID 168861974

About 1-[(4-chlorophenyl)methyl]-3-[6-(4-piperidin-1-ylpiperidine-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]urea

1-[(4-chlorophenyl)methyl]-3-[6-(4-piperidin-1-ylpiperidine-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]urea (PubChem CID 168861974) has the molecular formula C26H38ClN5O2 and a molecular weight of 488.08 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[6-(4-piperidin-1-ylpiperidine-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-3-[6-(4-piperidin-1-ylpiperidine-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]urea
• PubChem CID: 168861974
• Molecular Formula: C26H38ClN5O2
• Molecular Weight: 488.08 g/mol
• Exact Mass: 487.27
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-3-[6-(4-piperidin-1-ylpiperidine-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]urea
• SMILES: O=C(NCc1ccc(Cl)cc1)NC1CC2(CCN(C(=O)N3CCC(N4CCCCC4)CC3)C2)C1
• InChI: InChI=1S/C26H38ClN5O2/c27-21-6-4-20(5-7-21)18-28-24(33)29-22-16-26(17-22)10-15-32(19-26)25(34)31-13-8-23(9-14-31)30-11-2-1-3-12-30/h4-7,22-23H,1-3,8-19H2,(H2,28,29,33)
• InChIKey: SNUJCBGTHOIOOA-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.08
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[6-(4-piperidin-1-ylpiperidine-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]urea?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[6-(4-piperidin-1-ylpiperidine-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]urea (CID 168861974) is 1-[(4-chlorophenyl)methyl]-3-[6-(4-piperidin-1-ylpiperidine-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]urea.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[6-(4-piperidin-1-ylpiperidine-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]urea?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[6-(4-piperidin-1-ylpiperidine-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]urea is O=C(NCc1ccc(Cl)cc1)NC1CC2(CCN(C(=O)N3CCC(N4CCCCC4)CC3)C2)C1.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[6-(4-piperidin-1-ylpiperidine-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]urea?

The InChIKey is SNUJCBGTHOIOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClN5O2/c27-21-6-4-20(5-7-21)18-28-24(33)29-22-16-26(17-22)10-15-32(19-26)25(34)31-13-8-23(9-14-31)30-11-2-1-3-12-30/h4-7,22-23H,1-3,8-19H2,(H2,28,29,33).

What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[6-(4-piperidin-1-ylpiperidine-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]urea?

1-[(4-chlorophenyl)methyl]-3-[6-(4-piperidin-1-ylpiperidine-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]urea has a molecular weight of 488.08 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-3-[6-(4-piperidin-1-ylpiperidine-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]urea is sourced from PubChem (CID 168861974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).