2-[[4-nitro-7-[N-(1-pyridin-3-ylethyl)anilino]-2,1,3-benzoxadiazol-5-yl]amino]ethanol

C21H20N6O4 — CID 3764818

IUPAC2-[[4-nitro-7-[N-(1-pyridin-3-ylethyl)anilino]-2,1,3-benzoxadiazol-5-yl]amino]ethanol
SMILESCC(c1cccnc1)N(c1ccccc1)c1cc(NCCO)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C21H20N6O4/c1-14(15-6-5-9-22-13-15)26(16-7-3-2-4-8-16)18-12-17(23-10-11-28)21(27(29)30)20-19(18)24-31-25-20/h2-9,12-14,23,28H,10-11H2,1H3
InChIKeyKNEZTHBYYGHHND-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.83
Rot. Bonds8

About 2-[[4-nitro-7-[N-(1-pyridin-3-ylethyl)anilino]-2,1,3-benzoxadiazol-5-yl]amino]ethanol

2-[[4-nitro-7-[N-(1-pyridin-3-ylethyl)anilino]-2,1,3-benzoxadiazol-5-yl]amino]ethanol (PubChem CID 3764818) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-[[4-nitro-7-[N-(1-pyridin-3-ylethyl)anilino]-2,1,3-benzoxadiazol-5-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-nitro-7-[N-(1-pyridin-3-ylethyl)anilino]-2,1,3-benzoxadiazol-5-yl]amino]ethanol
PubChem CID3764818
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC Name2-[[4-nitro-7-[N-(1-pyridin-3-ylethyl)anilino]-2,1,3-benzoxadiazol-5-yl]amino]ethanol
SMILESCC(c1cccnc1)N(c1ccccc1)c1cc(NCCO)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C21H20N6O4/c1-14(15-6-5-9-22-13-15)26(16-7-3-2-4-8-16)18-12-17(23-10-11-28)21(27(29)30)20-19(18)24-31-25-20/h2-9,12-14,23,28H,10-11H2,1H3
InChIKeyKNEZTHBYYGHHND-UHFFFAOYSA-N
XLogP3.83
TPSA130.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[4-nitro-7-[N-(1-pyridin-3-ylethyl)anilino]-2,1,3-benzoxadiazol-5-yl]amino]ethanol with MolForge

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Related Compounds

2-[[7-(dibenzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3765436
2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3555705
2-[[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile
CID 3829219
2-[[7-(2,1,3-benzoxadiazol-4-ylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3465839
5-N,7-N-dibenzyl-7-N-methyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3757555
2-[[7-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 4315543
2-[[7-[(5-bromo-2-pyridinyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3517782
3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
CID 3813441
2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 5211042
2-[(4-nitro-7-propan-2-ylsulfanyl-2,1,3-benzoxadiazol-5-yl)amino]ethyl propanoate
CID 4095528
6-[N-(1-pyridin-3-ylethyl)anilino]-2H-1,2,4-triazine-3,5-dione
CID 3268429
3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol
CID 3567966

Frequently Asked Questions

What is the IUPAC name of 2-[[4-nitro-7-[N-(1-pyridin-3-ylethyl)anilino]-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
The IUPAC name of 2-[[4-nitro-7-[N-(1-pyridin-3-ylethyl)anilino]-2,1,3-benzoxadiazol-5-yl]amino]ethanol (CID 3764818) is 2-[[4-nitro-7-[N-(1-pyridin-3-ylethyl)anilino]-2,1,3-benzoxadiazol-5-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-nitro-7-[N-(1-pyridin-3-ylethyl)anilino]-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
The canonical SMILES for 2-[[4-nitro-7-[N-(1-pyridin-3-ylethyl)anilino]-2,1,3-benzoxadiazol-5-yl]amino]ethanol is CC(c1cccnc1)N(c1ccccc1)c1cc(NCCO)c([N+](=O)[O-])c2nonc12.
What is the InChIKey of 2-[[4-nitro-7-[N-(1-pyridin-3-ylethyl)anilino]-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
The InChIKey is KNEZTHBYYGHHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4/c1-14(15-6-5-9-22-13-15)26(16-7-3-2-4-8-16)18-12-17(23-10-11-28)21(27(29)30)20-19(18)24-31-25-20/h2-9,12-14,23,28H,10-11H2,1H3.
What are the key properties of 2-[[4-nitro-7-[N-(1-pyridin-3-ylethyl)anilino]-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
2-[[4-nitro-7-[N-(1-pyridin-3-ylethyl)anilino]-2,1,3-benzoxadiazol-5-yl]amino]ethanol has a molecular weight of 420.43 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-nitro-7-[N-(1-pyridin-3-ylethyl)anilino]-2,1,3-benzoxadiazol-5-yl]amino]ethanol is sourced from PubChem (CID 3764818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).