3-(3,4-dimethoxyphenyl)-N-(3-ethoxypropyl)-1,2,4-oxadiazol-5-amine

C15H21N3O4 — CID 46276315

IUPAC3-(3,4-dimethoxyphenyl)-N-(3-ethoxypropyl)-1,2,4-oxadiazol-5-amine
SMILESCCOCCCNc1nc(-c2ccc(OC)c(OC)c2)no1
InChIInChI=1S/C15H21N3O4/c1-4-21-9-5-8-16-15-17-14(18-22-15)11-6-7-12(19-2)13(10-11)20-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17,18)
InChIKeyKEZRQEULPKOCOI-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.59
Rot. Bonds9

About 3-(3,4-dimethoxyphenyl)-N-(3-ethoxypropyl)-1,2,4-oxadiazol-5-amine

3-(3,4-dimethoxyphenyl)-N-(3-ethoxypropyl)-1,2,4-oxadiazol-5-amine (PubChem CID 46276315) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-(3-ethoxypropyl)-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-(3-ethoxypropyl)-1,2,4-oxadiazol-5-amine
PubChem CID46276315
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name3-(3,4-dimethoxyphenyl)-N-(3-ethoxypropyl)-1,2,4-oxadiazol-5-amine
SMILESCCOCCCNc1nc(-c2ccc(OC)c(OC)c2)no1
InChIInChI=1S/C15H21N3O4/c1-4-21-9-5-8-16-15-17-14(18-22-15)11-6-7-12(19-2)13(10-11)20-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17,18)
InChIKeyKEZRQEULPKOCOI-UHFFFAOYSA-N
XLogP2.59
TPSA78.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-[(4-ethylphenyl)methyl]-1,2,4-oxadiazol-5-amine
CID 46342168
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine
CID 46342229
4-[2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]ethyl]benzenesulfonamide
CID 20912177
N-(2-methoxyethyl)-3-(4-methylphenyl)-1,2,4-oxadiazol-5-amine
CID 62596320
3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 2054878
3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole
CID 19658114
2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79799127
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-ethoxypropan-1-amine
CID 43196211
3-(3-methoxyphenyl)-N-(3-methylbutyl)-1,2,4-oxadiazol-5-amine
CID 46342240
3-(3-bromo-4-chlorophenyl)-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine
CID 113337349
N-pentyl-3-phenyl-1,2,4-oxadiazol-5-amine
CID 122215897
3-(3-methoxy-4-propoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 46043975

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(3-ethoxypropyl)-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(3-ethoxypropyl)-1,2,4-oxadiazol-5-amine (CID 46276315) is 3-(3,4-dimethoxyphenyl)-N-(3-ethoxypropyl)-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-(3-ethoxypropyl)-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-(3-ethoxypropyl)-1,2,4-oxadiazol-5-amine is CCOCCCNc1nc(-c2ccc(OC)c(OC)c2)no1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-(3-ethoxypropyl)-1,2,4-oxadiazol-5-amine?
The InChIKey is KEZRQEULPKOCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-4-21-9-5-8-16-15-17-14(18-22-15)11-6-7-12(19-2)13(10-11)20-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17,18).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-(3-ethoxypropyl)-1,2,4-oxadiazol-5-amine?
3-(3,4-dimethoxyphenyl)-N-(3-ethoxypropyl)-1,2,4-oxadiazol-5-amine has a molecular weight of 307.35 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-(3-ethoxypropyl)-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 46276315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).