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

C19H20N4O4 — CID 34721938

IUPACN-methyl-2-(4-methylphenoxy)-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCc1ccc(OCCN(C)Cc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C19H20N4O4/c1-14-3-9-17(10-4-14)26-12-11-22(2)13-18-20-21-19(27-18)15-5-7-16(8-6-15)23(24)25/h3-10H,11-13H2,1-2H3
InChIKeySRGDCOAQQSYWDX-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.46
Rot. Bonds8

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

N-methyl-2-(4-methylphenoxy)-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (PubChem CID 34721938) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is N-methyl-2-(4-methylphenoxy)-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-(4-methylphenoxy)-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
PubChem CID34721938
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC NameN-methyl-2-(4-methylphenoxy)-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCc1ccc(OCCN(C)Cc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C19H20N4O4/c1-14-3-9-17(10-4-14)26-12-11-22(2)13-18-20-21-19(27-18)15-5-7-16(8-6-15)23(24)25/h3-10H,11-13H2,1-2H3
InChIKeySRGDCOAQQSYWDX-UHFFFAOYSA-N
XLogP3.46
TPSA94.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.46
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-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methyl-2-(4-methylphenoxy)ethanamine
CID 34722034
N-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,5-dimethylphenoxy)-N-methylethanamine
CID 24507743
2-(4-nitrophenyl)-5-[4-[8-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]octoxy]phenyl]-1,3,4-oxadiazole
CID 177495649
2-[(4-methylphenyl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 51170896
N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 46631601
N-methyl-2-(3-methylphenoxy)-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 78827666
2-[(5-methyl-2-pyridinyl)oxymethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 71985319
N-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyethanamine
CID 86992410
1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]methanamine
CID 47551172
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(4-methoxyphenoxy)butanoate
CID 7146997
2-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-N,N-dimethylacetamide
CID 87013565
N-methyl-N-[2-(4-methylphenoxy)ethyl]-5-(4-nitrophenyl)furan-2-carboxamide
CID 18119275

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-methylphenoxy)-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-methyl-2-(4-methylphenoxy)-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (CID 34721938) is N-methyl-2-(4-methylphenoxy)-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-methyl-2-(4-methylphenoxy)-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-methyl-2-(4-methylphenoxy)-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine is Cc1ccc(OCCN(C)Cc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of N-methyl-2-(4-methylphenoxy)-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The InChIKey is SRGDCOAQQSYWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-14-3-9-17(10-4-14)26-12-11-22(2)13-18-20-21-19(27-18)15-5-7-16(8-6-15)23(24)25/h3-10H,11-13H2,1-2H3.
What are the key properties of N-methyl-2-(4-methylphenoxy)-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
N-methyl-2-(4-methylphenoxy)-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine has a molecular weight of 368.39 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-methylphenoxy)-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 34721938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).