1-benzyl-3-[4-chloro-3-[hydroxy(oxido)amino]phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea

C24H32ClN4O3- — CID 126711312

About 1-benzyl-3-[4-chloro-3-[hydroxy(oxido)amino]phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea

1-benzyl-3-[4-chloro-3-[hydroxy(oxido)amino]phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 126711312) has the molecular formula C24H32ClN4O3- and a molecular weight of 460.00 g/mol. Its IUPAC name is 1-benzyl-3-[4-chloro-3-[hydroxy(oxido)amino]phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[4-chloro-3-[hydroxy(oxido)amino]phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
• PubChem CID: 126711312
• Molecular Formula: C24H32ClN4O3-
• Molecular Weight: 460.00 g/mol
• Exact Mass: 459.22
• IUPAC Name: 1-benzyl-3-[4-chloro-3-[hydroxy(oxido)amino]phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
• SMILES: CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(N([O-])O)c2)CC1
• InChI: InChI=1S/C24H32ClN4O3/c1-3-7-18(2)27-14-12-21(13-15-27)28(17-19-8-5-4-6-9-19)24(30)26-20-10-11-22(25)23(16-20)29(31)32/h4-6,8-11,16,18,21,31H,3,7,12-15,17H2,1-2H3,(H,26,30)/q-1
• InChIKey: FHNBZOPYERDRBR-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.00
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-chloro-3-[hydroxy(oxido)amino]phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?

The IUPAC name of 1-benzyl-3-[4-chloro-3-[hydroxy(oxido)amino]phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 126711312) is 1-benzyl-3-[4-chloro-3-[hydroxy(oxido)amino]phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea.

What is the SMILES notation for 1-benzyl-3-[4-chloro-3-[hydroxy(oxido)amino]phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?

The canonical SMILES for 1-benzyl-3-[4-chloro-3-[hydroxy(oxido)amino]phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(N([O-])O)c2)CC1.

What is the InChIKey of 1-benzyl-3-[4-chloro-3-[hydroxy(oxido)amino]phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?

The InChIKey is FHNBZOPYERDRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN4O3/c1-3-7-18(2)27-14-12-21(13-15-27)28(17-19-8-5-4-6-9-19)24(30)26-20-10-11-22(25)23(16-20)29(31)32/h4-6,8-11,16,18,21,31H,3,7,12-15,17H2,1-2H3,(H,26,30)/q-1.

What are the key properties of 1-benzyl-3-[4-chloro-3-[hydroxy(oxido)amino]phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?

1-benzyl-3-[4-chloro-3-[hydroxy(oxido)amino]phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 460.00 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[4-chloro-3-[hydroxy(oxido)amino]phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 126711312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).