ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate

C15H20N6O6 — CID 5206473

IUPACethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(NCCO)c([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C15H20N6O6/c1-2-26-15(23)20-6-4-19(5-7-20)11-9-10(16-3-8-22)14(21(24)25)13-12(11)17-27-18-13/h9,16,22H,2-8H2,1H3
InChIKeyUPKZIQATUXZIOK-UHFFFAOYSA-N
MW380.36 g/mol
LogP0.81
Rot. Bonds6

About ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate

ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate (PubChem CID 5206473) has the molecular formula C15H20N6O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate
PubChem CID5206473
Molecular FormulaC15H20N6O6
Molecular Weight380.36 g/mol
Exact Mass380.14
IUPAC Nameethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(NCCO)c([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C15H20N6O6/c1-2-26-15(23)20-6-4-19(5-7-20)11-9-10(16-3-8-22)14(21(24)25)13-12(11)17-27-18-13/h9,16,22H,2-8H2,1H3
InChIKeyUPKZIQATUXZIOK-UHFFFAOYSA-N
XLogP0.81
TPSA147.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate 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

7-(Morpholin-4-yl)-2,1,3-benzoxadiazol-4-amine
CID 1095027
2-[[4-(Azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3950396
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, 4-(4-morpholinyl)-7-nitro-, 3-oxide
CID 313562
Ethanol, 2,2'-((7-nitro-4-benzofurazanyl)imino)bis-, oxide
CID 313582
1-[4-(4-Morpholinyl)-2,1,3-benzoxadiazol-7-yl]-3-(4-nitrophenyl)urea
CID 2955071
N-[4-[(7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide
CID 3808958
2-[Methyl(4-nitro-7-piperidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]ethanol
CID 6617209
2-{Methyl[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}ethanol
CID 6617263

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate (CID 5206473) is ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(NCCO)c([N+](=O)[O-])c3nonc23)CC1.
What is the InChIKey of ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate?
The InChIKey is UPKZIQATUXZIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O6/c1-2-26-15(23)20-6-4-19(5-7-20)11-9-10(16-3-8-22)14(21(24)25)13-12(11)17-27-18-13/h9,16,22H,2-8H2,1H3.
What are the key properties of ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate?
ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate has a molecular weight of 380.36 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 5206473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).