2-[(4-bromophenyl)methoxy]-N'-hydroxy-N-phenyloctanediamide

C21H25BrN2O4 — CID 25066135

IUPAC2-[(4-bromophenyl)methoxy]-N'-hydroxy-N-phenyloctanediamide
SMILESO=C(CCCCCC(OCc1ccc(Br)cc1)C(=O)Nc1ccccc1)NO
InChIInChI=1S/C21H25BrN2O4/c22-17-13-11-16(12-14-17)15-28-19(9-5-2-6-10-20(25)24-27)21(26)23-18-7-3-1-4-8-18/h1,3-4,7-8,11-14,19,27H,2,5-6,9-10,15H2,(H,23,26)(H,24,25)
InChIKeyISBWRLBUAPWBQR-UHFFFAOYSA-N
MW449.35 g/mol
LogP4.43
Rot. Bonds11

About 2-[(4-bromophenyl)methoxy]-N'-hydroxy-N-phenyloctanediamide

2-[(4-bromophenyl)methoxy]-N'-hydroxy-N-phenyloctanediamide (PubChem CID 25066135) has the molecular formula C21H25BrN2O4 and a molecular weight of 449.35 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methoxy]-N'-hydroxy-N-phenyloctanediamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methoxy]-N'-hydroxy-N-phenyloctanediamide
PubChem CID25066135
Molecular FormulaC21H25BrN2O4
Molecular Weight449.35 g/mol
Exact Mass448.10
IUPAC Name2-[(4-bromophenyl)methoxy]-N'-hydroxy-N-phenyloctanediamide
SMILESO=C(CCCCCC(OCc1ccc(Br)cc1)C(=O)Nc1ccccc1)NO
InChIInChI=1S/C21H25BrN2O4/c22-17-13-11-16(12-14-17)15-28-19(9-5-2-6-10-20(25)24-27)21(26)23-18-7-3-1-4-8-18/h1,3-4,7-8,11-14,19,27H,2,5-6,9-10,15H2,(H,23,26)(H,24,25)
InChIKeyISBWRLBUAPWBQR-UHFFFAOYSA-N
XLogP4.43
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methoxy]-N'-hydroxy-N-phenyloctanediamide?
The IUPAC name of 2-[(4-bromophenyl)methoxy]-N'-hydroxy-N-phenyloctanediamide (CID 25066135) is 2-[(4-bromophenyl)methoxy]-N'-hydroxy-N-phenyloctanediamide.
What is the SMILES notation for 2-[(4-bromophenyl)methoxy]-N'-hydroxy-N-phenyloctanediamide?
The canonical SMILES for 2-[(4-bromophenyl)methoxy]-N'-hydroxy-N-phenyloctanediamide is O=C(CCCCCC(OCc1ccc(Br)cc1)C(=O)Nc1ccccc1)NO.
What is the InChIKey of 2-[(4-bromophenyl)methoxy]-N'-hydroxy-N-phenyloctanediamide?
The InChIKey is ISBWRLBUAPWBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4/c22-17-13-11-16(12-14-17)15-28-19(9-5-2-6-10-20(25)24-27)21(26)23-18-7-3-1-4-8-18/h1,3-4,7-8,11-14,19,27H,2,5-6,9-10,15H2,(H,23,26)(H,24,25).
What are the key properties of 2-[(4-bromophenyl)methoxy]-N'-hydroxy-N-phenyloctanediamide?
2-[(4-bromophenyl)methoxy]-N'-hydroxy-N-phenyloctanediamide has a molecular weight of 449.35 g/mol, XLogP of 4.43, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methoxy]-N'-hydroxy-N-phenyloctanediamide is sourced from PubChem (CID 25066135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).