N-(2-aminophenyl)-4-[[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide

C23H20N6O4 — CID 118735151

IUPACN-(2-aminophenyl)-4-[[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1
InChIInChI=1S/C23H20N6O4/c24-19-3-1-2-4-20(19)26-23(30)17-7-5-15(6-8-17)13-25-14-21-27-22(28-33-21)16-9-11-18(12-10-16)29(31)32/h1-12,25H,13-14,24H2,(H,26,30)
InChIKeyBDRCYQNCRYTWTB-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.77
Rot. Bonds8

About N-(2-aminophenyl)-4-[[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide

N-(2-aminophenyl)-4-[[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide (PubChem CID 118735151) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide
PubChem CID118735151
Molecular FormulaC23H20N6O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC NameN-(2-aminophenyl)-4-[[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1
InChIInChI=1S/C23H20N6O4/c24-19-3-1-2-4-20(19)26-23(30)17-7-5-15(6-8-17)13-25-14-21-27-22(28-33-21)16-9-11-18(12-10-16)29(31)32/h1-12,25H,13-14,24H2,(H,26,30)
InChIKeyBDRCYQNCRYTWTB-UHFFFAOYSA-N
XLogP3.77
TPSA149.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(2-aminophenyl)-4-[[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide (CID 118735151) is N-(2-aminophenyl)-4-[[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide?
The InChIKey is BDRCYQNCRYTWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4/c24-19-3-1-2-4-20(19)26-23(30)17-7-5-15(6-8-17)13-25-14-21-27-22(28-33-21)16-9-11-18(12-10-16)29(31)32/h1-12,25H,13-14,24H2,(H,26,30).
What are the key properties of N-(2-aminophenyl)-4-[[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide has a molecular weight of 444.45 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide is sourced from PubChem (CID 118735151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).