1-[(2-chlorophenyl)methyl]-3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea

C25H31Cl2N3O — CID 22266289

About 1-[(2-chlorophenyl)methyl]-3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea

1-[(2-chlorophenyl)methyl]-3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea (PubChem CID 22266289) has the molecular formula C25H31Cl2N3O and a molecular weight of 460.45 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea
• PubChem CID: 22266289
• Molecular Formula: C25H31Cl2N3O
• Molecular Weight: 460.45 g/mol
• Exact Mass: 459.18
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea
• SMILES: O=C(NCc1ccccc1Cl)NC1CCCC1N1CCC(Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C25H31Cl2N3O/c26-21-10-8-18(9-11-21)16-19-12-14-30(15-13-19)24-7-3-6-23(24)29-25(31)28-17-20-4-1-2-5-22(20)27/h1-2,4-5,8-11,19,23-24H,3,6-7,12-17H2,(H2,28,29,31)
• InChIKey: ACQMCNLSKLAOCN-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.45
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea (CID 22266289) is 1-[(2-chlorophenyl)methyl]-3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea.

What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea?

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea is O=C(NCc1ccccc1Cl)NC1CCCC1N1CCC(Cc2ccc(Cl)cc2)CC1.

What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea?

The InChIKey is ACQMCNLSKLAOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N3O/c26-21-10-8-18(9-11-21)16-19-12-14-30(15-13-19)24-7-3-6-23(24)29-25(31)28-17-20-4-1-2-5-22(20)27/h1-2,4-5,8-11,19,23-24H,3,6-7,12-17H2,(H2,28,29,31).

What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea?

1-[(2-chlorophenyl)methyl]-3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea has a molecular weight of 460.45 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea is sourced from PubChem (CID 22266289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).