N-[[4-[2-[[4-(hydroxyamino)-2,1,3-benzoxadiazol-7-yl]amino]phenyl]phenyl]methyl]acetamide

C21H19N5O3 — CID 163559598

IUPACN-[[4-[2-[[4-(hydroxyamino)-2,1,3-benzoxadiazol-7-yl]amino]phenyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2ccccc2Nc2ccc(NO)c3nonc23)cc1
InChIInChI=1S/C21H19N5O3/c1-13(27)22-12-14-6-8-15(9-7-14)16-4-2-3-5-17(16)23-18-10-11-19(24-28)21-20(18)25-29-26-21/h2-11,23-24,28H,12H2,1H3,(H,22,27)
InChIKeyFQBQYPUCKVYVDL-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.07
Rot. Bonds6

About N-[[4-[2-[[4-(hydroxyamino)-2,1,3-benzoxadiazol-7-yl]amino]phenyl]phenyl]methyl]acetamide

N-[[4-[2-[[4-(hydroxyamino)-2,1,3-benzoxadiazol-7-yl]amino]phenyl]phenyl]methyl]acetamide (PubChem CID 163559598) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is N-[[4-[2-[[4-(hydroxyamino)-2,1,3-benzoxadiazol-7-yl]amino]phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[2-[[4-(hydroxyamino)-2,1,3-benzoxadiazol-7-yl]amino]phenyl]phenyl]methyl]acetamide
PubChem CID163559598
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC NameN-[[4-[2-[[4-(hydroxyamino)-2,1,3-benzoxadiazol-7-yl]amino]phenyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2ccccc2Nc2ccc(NO)c3nonc23)cc1
InChIInChI=1S/C21H19N5O3/c1-13(27)22-12-14-6-8-15(9-7-14)16-4-2-3-5-17(16)23-18-10-11-19(24-28)21-20(18)25-29-26-21/h2-11,23-24,28H,12H2,1H3,(H,22,27)
InChIKeyFQBQYPUCKVYVDL-UHFFFAOYSA-N
XLogP4.07
TPSA112.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[4-[2-[[4-(hydroxyamino)-2,1,3-benzoxadiazol-7-yl]amino]phenyl]phenyl]methyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine
CID 2836600
7-nitro-N-(benzyl)benzofurazan-4-amine
CID 87615
N-(4-{[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}phenyl)acetamide
CID 3318260
N'-methyl-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)-1-phenylpropane-1,3-diamine
CID 9996532
N-(2-methylphenyl)-7-nitro-2,1,3-benzoxadiazol-4-amine
CID 356302
N-(2,1,3-benzoxadiazol-4-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide
CID 166627338
4-nitro-N-(4-phenylphenyl)-2,1,3-benzoxadiazol-7-amine
CID 5078306
4-nitro-N-(3-phenylphenyl)-2,1,3-benzoxadiazol-7-amine
CID 71517578
N-[7-(2-phenylanilino)-2,1,3-benzoxadiazol-4-yl]acetamide
CID 71517579
2,2,2-trifluoro-N-[7-(2-phenylanilino)-2,1,3-benzoxadiazol-4-yl]acetamide
CID 71517580
methyl N-[7-(2-phenylanilino)-2,1,3-benzoxadiazol-4-yl]carbamate
CID 71517581
4-Oxo-4-[[7-(2-phenylanilino)-2,1,3-benzoxadiazol-4-yl]amino]butanoic acid
CID 71517742

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[[4-(hydroxyamino)-2,1,3-benzoxadiazol-7-yl]amino]phenyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[2-[[4-(hydroxyamino)-2,1,3-benzoxadiazol-7-yl]amino]phenyl]phenyl]methyl]acetamide (CID 163559598) is N-[[4-[2-[[4-(hydroxyamino)-2,1,3-benzoxadiazol-7-yl]amino]phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[2-[[4-(hydroxyamino)-2,1,3-benzoxadiazol-7-yl]amino]phenyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[2-[[4-(hydroxyamino)-2,1,3-benzoxadiazol-7-yl]amino]phenyl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(-c2ccccc2Nc2ccc(NO)c3nonc23)cc1.
What is the InChIKey of N-[[4-[2-[[4-(hydroxyamino)-2,1,3-benzoxadiazol-7-yl]amino]phenyl]phenyl]methyl]acetamide?
The InChIKey is FQBQYPUCKVYVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-13(27)22-12-14-6-8-15(9-7-14)16-4-2-3-5-17(16)23-18-10-11-19(24-28)21-20(18)25-29-26-21/h2-11,23-24,28H,12H2,1H3,(H,22,27).
What are the key properties of N-[[4-[2-[[4-(hydroxyamino)-2,1,3-benzoxadiazol-7-yl]amino]phenyl]phenyl]methyl]acetamide?
N-[[4-[2-[[4-(hydroxyamino)-2,1,3-benzoxadiazol-7-yl]amino]phenyl]phenyl]methyl]acetamide has a molecular weight of 389.42 g/mol, XLogP of 4.07, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[[4-(hydroxyamino)-2,1,3-benzoxadiazol-7-yl]amino]phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 163559598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).