3-[[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol

C18H19N5O4 — CID 3720812

IUPAC3-[[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol
SMILESCC1CCN(c2cc(Nc3cccc(O)c3)c([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C18H19N5O4/c1-11-5-7-22(8-6-11)15-10-14(19-12-3-2-4-13(24)9-12)18(23(25)26)17-16(15)20-27-21-17/h2-4,9-11,19,24H,5-8H2,1H3
InChIKeyLJCVXLLGDBSMKL-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.82
Rot. Bonds4

About 3-[[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol

3-[[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol (PubChem CID 3720812) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is 3-[[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol.

Molecular Properties

Compound Name3-[[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol
PubChem CID3720812
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Name3-[[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol
SMILESCC1CCN(c2cc(Nc3cccc(O)c3)c([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C18H19N5O4/c1-11-5-7-22(8-6-11)15-10-14(19-12-3-2-4-13(24)9-12)18(23(25)26)17-16(15)20-27-21-17/h2-4,9-11,19,24H,5-8H2,1H3
InChIKeyLJCVXLLGDBSMKL-UHFFFAOYSA-N
XLogP3.82
TPSA117.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol 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

3-[[7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol
CID 7460704
N-(3,4-dimethylphenyl)-7-(3-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3762525
N-(3,4-dimethylphenyl)-7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 7370850
2-[[5-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]phenol
CID 3701160
N-(4-ethoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2937325
5-(4-methylpiperidin-1-yl)-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine
CID 3797584
7-(azepan-1-yl)-N-(2,5-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 4265216
3-[[7-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
CID 92697800
3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol
CID 3567966
2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 5211042
7-[4-(4-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3624411
[3-(3-methylpyrrolidin-1-yl)-2-nitrophenyl]hydrazine
CID 80898807

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol?
The IUPAC name of 3-[[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol (CID 3720812) is 3-[[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol.
What is the SMILES notation for 3-[[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol?
The canonical SMILES for 3-[[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol is CC1CCN(c2cc(Nc3cccc(O)c3)c([N+](=O)[O-])c3nonc23)CC1.
What is the InChIKey of 3-[[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol?
The InChIKey is LJCVXLLGDBSMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4/c1-11-5-7-22(8-6-11)15-10-14(19-12-3-2-4-13(24)9-12)18(23(25)26)17-16(15)20-27-21-17/h2-4,9-11,19,24H,5-8H2,1H3.
What are the key properties of 3-[[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol?
3-[[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol has a molecular weight of 369.38 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol is sourced from PubChem (CID 3720812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).