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

C21H24N4O4 — CID 46631601

IUPACN-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCc1cc(C)cc(OCCN(C)C(C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C21H24N4O4/c1-14-11-15(2)13-19(12-14)28-10-9-24(4)16(3)20-22-23-21(29-20)17-5-7-18(8-6-17)25(26)27/h5-8,11-13,16H,9-10H2,1-4H3
InChIKeyQSZSOXNLILRBSS-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.33
Rot. Bonds8

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

N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine (PubChem CID 46631601) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
PubChem CID46631601
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCc1cc(C)cc(OCCN(C)C(C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C21H24N4O4/c1-14-11-15(2)13-19(12-14)28-10-9-24(4)16(3)20-22-23-21(29-20)17-5-7-18(8-6-17)25(26)27/h5-8,11-13,16H,9-10H2,1-4H3
InChIKeyQSZSOXNLILRBSS-UHFFFAOYSA-N
XLogP4.33
TPSA94.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.33
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'}

Analyze N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 46631012
(1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 8681851
N-[(4-bromophenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 46614603
N-methyl-2-(4-methylphenoxy)-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 34721938
(1R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 8694692
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
(1R)-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-[[(3R)-oxolan-3-yl]methyl]ethanamine
CID 124778840
2-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
CID 8682124
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
N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 46637977
N-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,5-dimethylphenoxy)-N-methylethanamine
CID 24507743
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine (CID 46631601) is N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine.
What is the SMILES notation for N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The canonical SMILES for N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine is Cc1cc(C)cc(OCCN(C)C(C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1.
What is the InChIKey of N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The InChIKey is QSZSOXNLILRBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-14-11-15(2)13-19(12-14)28-10-9-24(4)16(3)20-22-23-21(29-20)17-5-7-18(8-6-17)25(26)27/h5-8,11-13,16H,9-10H2,1-4H3.
What are the key properties of N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine has a molecular weight of 396.45 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine is sourced from PubChem (CID 46631601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).