2-[methyl-(4-nitro-7-piperidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]ethanol

C14H19N5O4 — CID 6617209

IUPAC2-[methyl-(4-nitro-7-piperidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]ethanol
SMILESCN(CCO)c1cc(N2CCCCC2)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O4/c1-17(7-8-20)11-9-10(18-5-3-2-4-6-18)12-13(16-23-15-12)14(11)19(21)22/h9,20H,2-8H2,1H3
InChIKeyBPDHCRHIJFWTLZ-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.55
Rot. Bonds5

About 2-[methyl-(4-nitro-7-piperidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]ethanol

2-[methyl-(4-nitro-7-piperidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]ethanol (PubChem CID 6617209) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-[methyl-(4-nitro-7-piperidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]ethanol.

Molecular Properties

Compound Name2-[methyl-(4-nitro-7-piperidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]ethanol
PubChem CID6617209
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC Name2-[methyl-(4-nitro-7-piperidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]ethanol
SMILESCN(CCO)c1cc(N2CCCCC2)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O4/c1-17(7-8-20)11-9-10(18-5-3-2-4-6-18)12-13(16-23-15-12)14(11)19(21)22/h9,20H,2-8H2,1H3
InChIKeyBPDHCRHIJFWTLZ-UHFFFAOYSA-N
XLogP1.55
TPSA108.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
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 2-[methyl-(4-nitro-7-piperidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]ethanol 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-(4-Methyl-1-piperazinyl)-7-nitro-2,1,3-benzoxadiazole 3-oxide
CID 42640
N-methyl-7-nitro-N-phenyl-2,1,3-benzoxadiazol-4-amine
CID 2939673
7-(Morpholin-4-yl)-2,1,3-benzoxadiazol-4-amine
CID 1095027
4-Benzofurazanamine, N,N-dimethyl-7-nitro-
CID 15079
7-Piperidin-1-yl-2,1,3-benzoxadiazol-4-amine
CID 1095028
2-[[4-(Azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3950396
Ethyl 4-{6-[(2-hydroxyethyl)amino]-7-nitro-2,1,3-benzoxadiazol-4-yl}piperazine-1-carboxylate
CID 5206473
2-[(7-{[3-(4-Methylpiperidin-1-yl)propyl]amino}-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol
CID 5211042
3-[(7-Azepan-1-yl-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol
CID 24761424
7-(Azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole
CID 2836642
2-{Methyl[7-(3-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}ethanol
CID 4338403
4-Benzofurazanamine, 7-nitro-N-propyl-
CID 606440

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(4-nitro-7-piperidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]ethanol?
The IUPAC name of 2-[methyl-(4-nitro-7-piperidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]ethanol (CID 6617209) is 2-[methyl-(4-nitro-7-piperidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]ethanol.
What is the SMILES notation for 2-[methyl-(4-nitro-7-piperidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]ethanol?
The canonical SMILES for 2-[methyl-(4-nitro-7-piperidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]ethanol is CN(CCO)c1cc(N2CCCCC2)c2nonc2c1[N+](=O)[O-].
What is the InChIKey of 2-[methyl-(4-nitro-7-piperidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]ethanol?
The InChIKey is BPDHCRHIJFWTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O4/c1-17(7-8-20)11-9-10(18-5-3-2-4-6-18)12-13(16-23-15-12)14(11)19(21)22/h9,20H,2-8H2,1H3.
What are the key properties of 2-[methyl-(4-nitro-7-piperidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]ethanol?
2-[methyl-(4-nitro-7-piperidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]ethanol has a molecular weight of 321.34 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(4-nitro-7-piperidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]ethanol is sourced from PubChem (CID 6617209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).