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

C18H18N4O4 — CID 86992410

IUPACN-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyethanamine
SMILESCN(CCOc1ccccc1)Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C18H18N4O4/c1-21(11-12-25-16-5-3-2-4-6-16)13-17-19-18(20-26-17)14-7-9-15(10-8-14)22(23)24/h2-10H,11-13H2,1H3
InChIKeyKZYJCMWVVHGDNR-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.16
Rot. Bonds8

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

N-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyethanamine (PubChem CID 86992410) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is N-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyethanamine.

Molecular Properties

Compound NameN-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyethanamine
PubChem CID86992410
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC NameN-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyethanamine
SMILESCN(CCOc1ccccc1)Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C18H18N4O4/c1-21(11-12-25-16-5-3-2-4-6-16)13-17-19-18(20-26-17)14-7-9-15(10-8-14)22(23)24/h2-10H,11-13H2,1H3
InChIKeyKZYJCMWVVHGDNR-UHFFFAOYSA-N
XLogP3.16
TPSA94.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-phenoxyethanamine
CID 134038411
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
1-(2-chloro-5-nitrophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 24682191
2-(2-chlorophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylethanamine
CID 27122658
N-methyl-2-(4-methylphenoxy)-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 34721938
3-(4-chlorophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 3899279
1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 17437571
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-phenoxybutanamide
CID 8875186
3-(4-methylphenyl)-5-(3-phenoxypropyl)-1,2,4-oxadiazole
CID 2995458
1-methoxy-3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63348822
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitroisoindole-1,3-dione
CID 30552344

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyethanamine?
The IUPAC name of N-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyethanamine (CID 86992410) is N-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyethanamine.
What is the SMILES notation for N-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyethanamine?
The canonical SMILES for N-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyethanamine is CN(CCOc1ccccc1)Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of N-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyethanamine?
The InChIKey is KZYJCMWVVHGDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-21(11-12-25-16-5-3-2-4-6-16)13-17-19-18(20-26-17)14-7-9-15(10-8-14)22(23)24/h2-10H,11-13H2,1H3.
What are the key properties of N-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyethanamine?
N-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyethanamine has a molecular weight of 354.37 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyethanamine is sourced from PubChem (CID 86992410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).