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

C18H18N4O3 — CID 47011158

IUPACN-methyl-1-(3-nitrophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)Cc1nnc(-c2ccccc2)o1
InChIInChI=1S/C18H18N4O3/c1-13(15-9-6-10-16(11-15)22(23)24)21(2)12-17-19-20-18(25-17)14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3
InChIKeyUURNLMMKPIXEKO-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.84
Rot. Bonds6

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

N-methyl-1-(3-nitrophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine (PubChem CID 47011158) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-methyl-1-(3-nitrophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-(3-nitrophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
PubChem CID47011158
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC NameN-methyl-1-(3-nitrophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)Cc1nnc(-c2ccccc2)o1
InChIInChI=1S/C18H18N4O3/c1-13(15-9-6-10-16(11-15)22(23)24)21(2)12-17-19-20-18(25-17)14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3
InChIKeyUURNLMMKPIXEKO-UHFFFAOYSA-N
XLogP3.84
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
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

2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 5123449
(1R)-1-(2,4-dichlorophenyl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 95934999
(1S)-N-methyl-1-(3-nitrophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 95785853
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 81493189
(1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine
CID 27119840
3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 62138573
2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 166436144
2-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 13004923
1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-yl-3-prop-2-enylthiourea
CID 9094876
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]methanamine
CID 47551172

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-nitrophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine?
The IUPAC name of N-methyl-1-(3-nitrophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine (CID 47011158) is N-methyl-1-(3-nitrophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine.
What is the SMILES notation for N-methyl-1-(3-nitrophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine?
The canonical SMILES for N-methyl-1-(3-nitrophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine is CC(c1cccc([N+](=O)[O-])c1)N(C)Cc1nnc(-c2ccccc2)o1.
What is the InChIKey of N-methyl-1-(3-nitrophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine?
The InChIKey is UURNLMMKPIXEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-13(15-9-6-10-16(11-15)22(23)24)21(2)12-17-19-20-18(25-17)14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3.
What are the key properties of N-methyl-1-(3-nitrophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine?
N-methyl-1-(3-nitrophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine has a molecular weight of 338.37 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-nitrophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 47011158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).