N-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-[4-(hydroxyamino)-4-oxobutoxy]benzamide

C33H42N2O5 — CID 139610103

About N-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-[4-(hydroxyamino)-4-oxobutoxy]benzamide

N-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-[4-(hydroxyamino)-4-oxobutoxy]benzamide (PubChem CID 139610103) has the molecular formula C33H42N2O5 and a molecular weight of 546.71 g/mol. Its IUPAC name is N-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-[4-(hydroxyamino)-4-oxobutoxy]benzamide.

Molecular Properties

• Compound Name: N-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-[4-(hydroxyamino)-4-oxobutoxy]benzamide
• PubChem CID: 139610103
• Molecular Formula: C33H42N2O5
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.31
• IUPAC Name: N-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-[4-(hydroxyamino)-4-oxobutoxy]benzamide
• SMILES: CCCC(Oc1ccc(NC(=O)c2ccccc2OCCCC(=O)NO)c(C)c1C)c1ccc(CC(C)C)cc1
• InChI: InChI=1S/C33H42N2O5/c1-6-10-30(26-16-14-25(15-17-26)21-22(2)3)40-29-19-18-28(23(4)24(29)5)34-33(37)27-11-7-8-12-31(27)39-20-9-13-32(36)35-38/h7-8,11-12,14-19,22,30,38H,6,9-10,13,20-21H2,1-5H3,(H,34,37)(H,35,36)
• InChIKey: RLRAEVBLNXEFHN-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-[4-(hydroxyamino)-4-oxobutoxy]benzamide?

The IUPAC name of N-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-[4-(hydroxyamino)-4-oxobutoxy]benzamide (CID 139610103) is N-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-[4-(hydroxyamino)-4-oxobutoxy]benzamide.

What is the SMILES notation for N-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-[4-(hydroxyamino)-4-oxobutoxy]benzamide?

The canonical SMILES for N-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-[4-(hydroxyamino)-4-oxobutoxy]benzamide is CCCC(Oc1ccc(NC(=O)c2ccccc2OCCCC(=O)NO)c(C)c1C)c1ccc(CC(C)C)cc1.

What is the InChIKey of N-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-[4-(hydroxyamino)-4-oxobutoxy]benzamide?

The InChIKey is RLRAEVBLNXEFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O5/c1-6-10-30(26-16-14-25(15-17-26)21-22(2)3)40-29-19-18-28(23(4)24(29)5)34-33(37)27-11-7-8-12-31(27)39-20-9-13-32(36)35-38/h7-8,11-12,14-19,22,30,38H,6,9-10,13,20-21H2,1-5H3,(H,34,37)(H,35,36).

What are the key properties of N-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-[4-(hydroxyamino)-4-oxobutoxy]benzamide?

N-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-[4-(hydroxyamino)-4-oxobutoxy]benzamide has a molecular weight of 546.71 g/mol, XLogP of 7.34, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-[4-(hydroxyamino)-4-oxobutoxy]benzamide is sourced from PubChem (CID 139610103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).