2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-nitroanilino]ethanol

C18H19N5O5 — CID 30147688

IUPAC2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-nitroanilino]ethanol
SMILESCOc1ccccc1-c1noc(CNc2cc([N+](=O)[O-])ccc2NCCO)n1
InChIInChI=1S/C18H19N5O5/c1-27-16-5-3-2-4-13(16)18-21-17(28-22-18)11-20-15-10-12(23(25)26)6-7-14(15)19-8-9-24/h2-7,10,19-20,24H,8-9,11H2,1H3
InChIKeyWJDQVCORKYAVNJ-UHFFFAOYSA-N
MW385.38 g/mol
LogP2.67
Rot. Bonds9

About 2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-nitroanilino]ethanol

2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-nitroanilino]ethanol (PubChem CID 30147688) has the molecular formula C18H19N5O5 and a molecular weight of 385.38 g/mol. Its IUPAC name is 2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-nitroanilino]ethanol.

Molecular Properties

Compound Name2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-nitroanilino]ethanol
PubChem CID30147688
Molecular FormulaC18H19N5O5
Molecular Weight385.38 g/mol
Exact Mass385.14
IUPAC Name2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-nitroanilino]ethanol
SMILESCOc1ccccc1-c1noc(CNc2cc([N+](=O)[O-])ccc2NCCO)n1
InChIInChI=1S/C18H19N5O5/c1-27-16-5-3-2-4-13(16)18-21-17(28-22-18)11-20-15-10-12(23(25)26)6-7-14(15)19-8-9-24/h2-7,10,19-20,24H,8-9,11H2,1H3
InChIKeyWJDQVCORKYAVNJ-UHFFFAOYSA-N
XLogP2.67
TPSA135.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.67
H-Bond Donors ≤ 53
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-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-nitroanilino]ethanol 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

N-(2-methoxy-5-nitrophenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17344201
2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2-methoxyphenyl)acetamide
CID 9104576
2-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-4-nitroanilino]ethanol
CID 24541383
2-[4-nitro-2-[(3-nitrophenyl)methylamino]anilino]ethanol
CID 110881540
3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 55376162
3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55898648
2-chloro-N-[(2-methoxyphenyl)methyl]-5-nitroaniline
CID 43718821
2-[2-[(2-methyl-3-nitrophenyl)methylamino]-4-nitroanilino]ethanol
CID 111466161
1-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-methyl-2-N-phenylbenzene-1,2-diamine
CID 55897271
2-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]-4-nitroanilino]ethanol
CID 111702016
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline
CID 51224596
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 99994996

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-nitroanilino]ethanol?
The IUPAC name of 2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-nitroanilino]ethanol (CID 30147688) is 2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-nitroanilino]ethanol.
What is the SMILES notation for 2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-nitroanilino]ethanol?
The canonical SMILES for 2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-nitroanilino]ethanol is COc1ccccc1-c1noc(CNc2cc([N+](=O)[O-])ccc2NCCO)n1.
What is the InChIKey of 2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-nitroanilino]ethanol?
The InChIKey is WJDQVCORKYAVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5/c1-27-16-5-3-2-4-13(16)18-21-17(28-22-18)11-20-15-10-12(23(25)26)6-7-14(15)19-8-9-24/h2-7,10,19-20,24H,8-9,11H2,1H3.
What are the key properties of 2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-nitroanilino]ethanol?
2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-nitroanilino]ethanol has a molecular weight of 385.38 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-nitroanilino]ethanol is sourced from PubChem (CID 30147688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).