1-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;hydrochloride

C29H41ClFN3O4 — CID 10482665

About 1-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;hydrochloride

1-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;hydrochloride (PubChem CID 10482665) has the molecular formula C29H41ClFN3O4 and a molecular weight of 550.12 g/mol. Its IUPAC name is 1-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;hydrochloride
• PubChem CID: 10482665
• Molecular Formula: C29H41ClFN3O4
• Molecular Weight: 550.12 g/mol
• Exact Mass: 549.28
• IUPAC Name: 1-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;hydrochloride
• SMILES: CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(CCC3OCCO3)CC2)cc1.Cl
• InChI: InChI=1S/C29H40FN3O4.ClH/c1-22(2)21-37-27-9-5-23(6-10-27)19-31-29(34)33(20-24-3-7-25(30)8-4-24)26-11-14-32(15-12-26)16-13-28-35-17-18-36-28;/h3-10,22,26,28H,11-21H2,1-2H3,(H,31,34);1H
• InChIKey: ZOEFDPIAJCHKHT-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.12
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;hydrochloride?

The IUPAC name of 1-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;hydrochloride (CID 10482665) is 1-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;hydrochloride.

What is the SMILES notation for 1-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;hydrochloride?

The canonical SMILES for 1-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;hydrochloride is CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(CCC3OCCO3)CC2)cc1.Cl.

What is the InChIKey of 1-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;hydrochloride?

The InChIKey is ZOEFDPIAJCHKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN3O4.ClH/c1-22(2)21-37-27-9-5-23(6-10-27)19-31-29(34)33(20-24-3-7-25(30)8-4-24)26-11-14-32(15-12-26)16-13-28-35-17-18-36-28;/h3-10,22,26,28H,11-21H2,1-2H3,(H,31,34);1H.

What are the key properties of 1-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;hydrochloride?

1-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;hydrochloride has a molecular weight of 550.12 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;hydrochloride is sourced from PubChem (CID 10482665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).