N-benzyl-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline

C22H18N4O3 — CID 71689802

IUPACN-benzyl-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
SMILESCc1ccccc1-c1noc(-c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C22H18N4O3/c1-15-7-5-6-10-18(15)21-24-22(29-25-21)17-11-12-19(20(13-17)26(27)28)23-14-16-8-3-2-4-9-16/h2-13,23H,14H2,1H3
InChIKeyINJKLDFJHZXSBY-UHFFFAOYSA-N
MW386.41 g/mol
LogP5.23
Rot. Bonds6

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

N-benzyl-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline (PubChem CID 71689802) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-benzyl-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline.

Molecular Properties

Compound NameN-benzyl-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
PubChem CID71689802
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC NameN-benzyl-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
SMILESCc1ccccc1-c1noc(-c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C22H18N4O3/c1-15-7-5-6-10-18(15)21-24-22(29-25-21)17-11-12-19(20(13-17)26(27)28)23-14-16-8-3-2-4-9-16/h2-13,23H,14H2,1H3
InChIKeyINJKLDFJHZXSBY-UHFFFAOYSA-N
XLogP5.23
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.41
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-benzyl-2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 71689800
4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline
CID 46265007
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline
CID 46265022
3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole
CID 25256287
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-N-propylaniline
CID 46264875
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
N-ethyl-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 46264912
1-N-benzyl-2-nitrobenzene-1,4-diamine
CID 82293642
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-(aminomethyl)-N-benzyl-2-nitroaniline
CID 96664923
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(benzylamino)-3-nitrobenzoate
CID 4884982
4-(benzylamino)-3-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 86904266

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline?
The IUPAC name of N-benzyl-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline (CID 71689802) is N-benzyl-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline.
What is the SMILES notation for N-benzyl-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline?
The canonical SMILES for N-benzyl-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline is Cc1ccccc1-c1noc(-c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)n1.
What is the InChIKey of N-benzyl-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline?
The InChIKey is INJKLDFJHZXSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-15-7-5-6-10-18(15)21-24-22(29-25-21)17-11-12-19(20(13-17)26(27)28)23-14-16-8-3-2-4-9-16/h2-13,23H,14H2,1H3.
What are the key properties of N-benzyl-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline?
N-benzyl-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline has a molecular weight of 386.41 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline is sourced from PubChem (CID 71689802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).