N-(4-ethoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine

C18H19N5O5 — CID 2937325

IUPACN-(4-ethoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCCOc1ccc(Nc2cc(N3CCOCC3)c3nonc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H19N5O5/c1-2-27-13-5-3-12(4-6-13)19-14-11-15(22-7-9-26-10-8-22)16-17(21-28-20-16)18(14)23(24)25/h3-6,11,19H,2,7-10H2,1H3
InChIKeyCAGSFIIDGXOFTO-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.11
Rot. Bonds6

About N-(4-ethoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine

N-(4-ethoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 2937325) has the molecular formula C18H19N5O5 and a molecular weight of 385.38 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID2937325
Molecular FormulaC18H19N5O5
Molecular Weight385.38 g/mol
Exact Mass385.14
IUPAC NameN-(4-ethoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCCOc1ccc(Nc2cc(N3CCOCC3)c3nonc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H19N5O5/c1-2-27-13-5-3-12(4-6-13)19-14-11-15(22-7-9-26-10-8-22)16-17(21-28-20-16)18(14)23(24)25/h3-6,11,19H,2,7-10H2,1H3
InChIKeyCAGSFIIDGXOFTO-UHFFFAOYSA-N
XLogP3.11
TPSA115.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-[[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol
CID 3720812
7-chloro-N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836597
7-(azepan-1-yl)-N-(2,5-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 4265216
N-(3,4-dimethylphenyl)-7-(3-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3762525
3-[[7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol
CID 7460704
N-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3782877
3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol
CID 3567966
N-(4-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490872
4-N-(4-methoxyphenyl)-2-morpholin-4-yl-5-nitropyrimidine-4,6-diamine
CID 3286273
4-N-(4-ethoxyphenyl)-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 112904936
1-(4-ethoxyphenyl)-3-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]urea
CID 122354979
10-(4-ethoxyanilino)-12-piperidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 4205678

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of N-(4-ethoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 2937325) is N-(4-ethoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-(4-ethoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-(4-ethoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine is CCOc1ccc(Nc2cc(N3CCOCC3)c3nonc3c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is CAGSFIIDGXOFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5/c1-2-27-13-5-3-12(4-6-13)19-14-11-15(22-7-9-26-10-8-22)16-17(21-28-20-16)18(14)23(24)25/h3-6,11,19H,2,7-10H2,1H3.
What are the key properties of N-(4-ethoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine?
N-(4-ethoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 385.38 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 2937325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).