5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-chloro-N-hydroxybenzeneamine oxide

C24H33ClN4O3 — CID 126711311

IUPAC5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-chloro-N-hydroxybenzeneamine oxide
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c([NH+]([O-])O)c2)CC1
InChIInChI=1S/C24H33ClN4O3/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/h4-6,8-11,16,18,21,29,31H,3,7,12-15,17H2,1-2H3,(H,26,30)
InChIKeyCYFHCVQMMWXJIH-UHFFFAOYSA-N
MW461.01 g/mol
LogP4.43
Rot. Bonds8

About 5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-chloro-N-hydroxybenzeneamine oxide

5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-chloro-N-hydroxybenzeneamine oxide (PubChem CID 126711311) has the molecular formula C24H33ClN4O3 and a molecular weight of 461.01 g/mol. Its IUPAC name is 5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-chloro-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-chloro-N-hydroxybenzeneamine oxide
PubChem CID126711311
Molecular FormulaC24H33ClN4O3
Molecular Weight461.01 g/mol
Exact Mass460.22
IUPAC Name5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-chloro-N-hydroxybenzeneamine oxide
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c([NH+]([O-])O)c2)CC1
InChIInChI=1S/C24H33ClN4O3/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/h4-6,8-11,16,18,21,29,31H,3,7,12-15,17H2,1-2H3,(H,26,30)
InChIKeyCYFHCVQMMWXJIH-UHFFFAOYSA-N
XLogP4.43
TPSA83.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-chloro-N-hydroxybenzeneamine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-chloro-N-hydroxybenzeneamine oxide?
The IUPAC name of 5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-chloro-N-hydroxybenzeneamine oxide (CID 126711311) is 5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-chloro-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-chloro-N-hydroxybenzeneamine oxide?
The canonical SMILES for 5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-chloro-N-hydroxybenzeneamine oxide is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c([NH+]([O-])O)c2)CC1.
What is the InChIKey of 5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-chloro-N-hydroxybenzeneamine oxide?
The InChIKey is CYFHCVQMMWXJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O3/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/h4-6,8-11,16,18,21,29,31H,3,7,12-15,17H2,1-2H3,(H,26,30).
What are the key properties of 5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-chloro-N-hydroxybenzeneamine oxide?
5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-chloro-N-hydroxybenzeneamine oxide has a molecular weight of 461.01 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-chloro-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 126711311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).