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

C22H21N5O4 — CID 3765436

IUPAC2-[[7-(dibenzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
SMILESO=[N+]([O-])c1c(NCCO)cc(N(Cc2ccccc2)Cc2ccccc2)c2nonc12
InChIInChI=1S/C22H21N5O4/c28-12-11-23-18-13-19(20-21(25-31-24-20)22(18)27(29)30)26(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-10,13,23,28H,11-12,14-15H2
InChIKeyWZPMEHRONGQBJI-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.74
Rot. Bonds9

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

2-[[7-(dibenzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol (PubChem CID 3765436) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-[[7-(dibenzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[7-(dibenzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
PubChem CID3765436
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name2-[[7-(dibenzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
SMILESO=[N+]([O-])c1c(NCCO)cc(N(Cc2ccccc2)Cc2ccccc2)c2nonc12
InChIInChI=1S/C22H21N5O4/c28-12-11-23-18-13-19(20-21(25-31-24-20)22(18)27(29)30)26(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-10,13,23,28H,11-12,14-15H2
InChIKeyWZPMEHRONGQBJI-UHFFFAOYSA-N
XLogP3.74
TPSA117.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.74
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'}

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Related Compounds

2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3555705
7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3511599
5-N,7-N-dibenzyl-7-N-methyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3757555
2-[[4-nitro-7-[N-(1-pyridin-3-ylethyl)anilino]-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3764818
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
N,N-dibenzyl-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 3696532
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
N-benzyl-5-morpholin-4-yl-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine
CID 3348443
3-[[7-(1,3-benzodioxol-5-ylmethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
CID 6617290
3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
CID 3813441

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(dibenzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
The IUPAC name of 2-[[7-(dibenzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol (CID 3765436) is 2-[[7-(dibenzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol.
What is the SMILES notation for 2-[[7-(dibenzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
The canonical SMILES for 2-[[7-(dibenzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol is O=[N+]([O-])c1c(NCCO)cc(N(Cc2ccccc2)Cc2ccccc2)c2nonc12.
What is the InChIKey of 2-[[7-(dibenzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
The InChIKey is WZPMEHRONGQBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c28-12-11-23-18-13-19(20-21(25-31-24-20)22(18)27(29)30)26(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-10,13,23,28H,11-12,14-15H2.
What are the key properties of 2-[[7-(dibenzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
2-[[7-(dibenzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol has a molecular weight of 419.44 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(dibenzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol is sourced from PubChem (CID 3765436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).