N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline

C17H16N4O5 — CID 51224596

IUPACN-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline
SMILESCOc1ccc(-c2noc(CNc3cccc([N+](=O)[O-])c3)n2)cc1OC
InChIInChI=1S/C17H16N4O5/c1-24-14-7-6-11(8-15(14)25-2)17-19-16(26-20-17)10-18-12-4-3-5-13(9-12)21(22)23/h3-9,18H,10H2,1-2H3
InChIKeyDAZAPGJGYFUOSR-UHFFFAOYSA-N
MW356.34 g/mol
LogP3.27
Rot. Bonds7

About N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline

N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline (PubChem CID 51224596) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline
PubChem CID51224596
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC NameN-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline
SMILESCOc1ccc(-c2noc(CNc3cccc([N+](=O)[O-])c3)n2)cc1OC
InChIInChI=1S/C17H16N4O5/c1-24-14-7-6-11(8-15(14)25-2)17-19-16(26-20-17)10-18-12-4-3-5-13(9-12)21(22)23/h3-9,18H,10H2,1-2H3
InChIKeyDAZAPGJGYFUOSR-UHFFFAOYSA-N
XLogP3.27
TPSA112.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
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'}

Analyze N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline 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

1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone
CID 51225071
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluoroaniline
CID 55409680
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyaniline
CID 55409486
N-ethyl-N-[[3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]methyl]acetamide
CID 87028979
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-9H-fluoren-2-amine
CID 60535421
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]propanamide
CID 27336067
2,3-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 55436861
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide
CID 51180014
ethyl (E)-3-[4-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]prop-2-enoate
CID 52702881
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropanamide
CID 6492223
2-methoxy-6-[(3-nitroanilino)methyl]phenol
CID 5140432

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline?
The IUPAC name of N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline (CID 51224596) is N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline.
What is the SMILES notation for N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline?
The canonical SMILES for N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline is COc1ccc(-c2noc(CNc3cccc([N+](=O)[O-])c3)n2)cc1OC.
What is the InChIKey of N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline?
The InChIKey is DAZAPGJGYFUOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5/c1-24-14-7-6-11(8-15(14)25-2)17-19-16(26-20-17)10-18-12-4-3-5-13(9-12)21(22)23/h3-9,18H,10H2,1-2H3.
What are the key properties of N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline?
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline has a molecular weight of 356.34 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline is sourced from PubChem (CID 51224596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).