2-[[7-(3,5-dimethylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol

C16H23N5O4 — CID 5053814

IUPAC2-[[7-(3,5-dimethylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol
SMILESCC1CC(C)CN(c2cc(N(C)CCO)c([N+](=O)[O-])c3nonc23)C1
InChIInChI=1S/C16H23N5O4/c1-10-6-11(2)9-20(8-10)12-7-13(19(3)4-5-22)16(21(23)24)15-14(12)17-25-18-15/h7,10-11,22H,4-6,8-9H2,1-3H3
InChIKeyZIJWJVHJPPZHKS-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.04
Rot. Bonds5

About 2-[[7-(3,5-dimethylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol

2-[[7-(3,5-dimethylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol (PubChem CID 5053814) has the molecular formula C16H23N5O4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[[7-(3,5-dimethylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[7-(3,5-dimethylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol
PubChem CID5053814
Molecular FormulaC16H23N5O4
Molecular Weight349.39 g/mol
Exact Mass349.18
IUPAC Name2-[[7-(3,5-dimethylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol
SMILESCC1CC(C)CN(c2cc(N(C)CCO)c([N+](=O)[O-])c3nonc23)C1
InChIInChI=1S/C16H23N5O4/c1-10-6-11(2)9-20(8-10)12-7-13(19(3)4-5-22)16(21(23)24)15-14(12)17-25-18-15/h7,10-11,22H,4-6,8-9H2,1-3H3
InChIKeyZIJWJVHJPPZHKS-UHFFFAOYSA-N
XLogP2.04
TPSA108.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.04
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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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3,5-dimethylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol?
The IUPAC name of 2-[[7-(3,5-dimethylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol (CID 5053814) is 2-[[7-(3,5-dimethylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[7-(3,5-dimethylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[7-(3,5-dimethylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol is CC1CC(C)CN(c2cc(N(C)CCO)c([N+](=O)[O-])c3nonc23)C1.
What is the InChIKey of 2-[[7-(3,5-dimethylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol?
The InChIKey is ZIJWJVHJPPZHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O4/c1-10-6-11(2)9-20(8-10)12-7-13(19(3)4-5-22)16(21(23)24)15-14(12)17-25-18-15/h7,10-11,22H,4-6,8-9H2,1-3H3.
What are the key properties of 2-[[7-(3,5-dimethylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol?
2-[[7-(3,5-dimethylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol has a molecular weight of 349.39 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3,5-dimethylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol is sourced from PubChem (CID 5053814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).