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

C15H21N5O4 — CID 6617263

IUPAC2-[methyl-[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
SMILESCC1CCN(c2cc(N(C)CCO)c([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C15H21N5O4/c1-10-3-5-19(6-4-10)11-9-12(18(2)7-8-21)15(20(22)23)14-13(11)16-24-17-14/h9-10,21H,3-8H2,1-2H3
InChIKeyFDSDCMANTUOFNN-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.80
Rot. Bonds5

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

2-[methyl-[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol (PubChem CID 6617263) has the molecular formula C15H21N5O4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[methyl-[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol.

Molecular Properties

Compound Name2-[methyl-[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
PubChem CID6617263
Molecular FormulaC15H21N5O4
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Name2-[methyl-[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
SMILESCC1CCN(c2cc(N(C)CCO)c([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C15H21N5O4/c1-10-3-5-19(6-4-10)11-9-12(18(2)7-8-21)15(20(22)23)14-13(11)16-24-17-14/h9-10,21H,3-8H2,1-2H3
InChIKeyFDSDCMANTUOFNN-UHFFFAOYSA-N
XLogP1.80
TPSA108.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.80
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'}

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Related Compounds

4-(4-Methyl-1-piperazinyl)-7-nitro-2,1,3-benzoxadiazole 3-oxide
CID 42640
7-(Morpholin-4-yl)-2,1,3-benzoxadiazol-4-amine
CID 1095027
4-Benzofurazanamine, N,N-dimethyl-7-nitro-
CID 15079
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
2-{Methyl[7-(3-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}ethanol
CID 4338403
4-Nitro-7-piperazino-2,1,3-benzoxadiazole
CID 10586684
Benzofurazan, 7-(4-benzyl-1-piperazinyl)-4-nitro-, 1-oxide
CID 43795
Benzofurazan, 4-(4-morpholinyl)-7-nitro-, 3-oxide
CID 313562
Ethanol, 2,2'-((7-nitro-4-benzofurazanyl)imino)bis-, oxide
CID 313582

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
The IUPAC name of 2-[methyl-[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol (CID 6617263) is 2-[methyl-[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol.
What is the SMILES notation for 2-[methyl-[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
The canonical SMILES for 2-[methyl-[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol is CC1CCN(c2cc(N(C)CCO)c([N+](=O)[O-])c3nonc23)CC1.
What is the InChIKey of 2-[methyl-[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
The InChIKey is FDSDCMANTUOFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O4/c1-10-3-5-19(6-4-10)11-9-12(18(2)7-8-21)15(20(22)23)14-13(11)16-24-17-14/h9-10,21H,3-8H2,1-2H3.
What are the key properties of 2-[methyl-[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
2-[methyl-[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol has a molecular weight of 335.36 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol is sourced from PubChem (CID 6617263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).