1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N'-ethyl-N-methylmethanediamine

C22H28N4O3 — CID 143910298

IUPAC1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N'-ethyl-N-methylmethanediamine
SMILESCCNC(NC)c1ccc(-c2noc(-c3ccc(OCC)c(OCC)c3)n2)cc1
InChIInChI=1S/C22H28N4O3/c1-5-24-20(23-4)15-8-10-16(11-9-15)21-25-22(29-26-21)17-12-13-18(27-6-2)19(14-17)28-7-3/h8-14,20,23-24H,5-7H2,1-4H3
InChIKeyVVNOEABQJKQFMC-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.03
Rot. Bonds10

About 1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N'-ethyl-N-methylmethanediamine

1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N'-ethyl-N-methylmethanediamine (PubChem CID 143910298) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N'-ethyl-N-methylmethanediamine.

Molecular Properties

Compound Name1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N'-ethyl-N-methylmethanediamine
PubChem CID143910298
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N'-ethyl-N-methylmethanediamine
SMILESCCNC(NC)c1ccc(-c2noc(-c3ccc(OCC)c(OCC)c3)n2)cc1
InChIInChI=1S/C22H28N4O3/c1-5-24-20(23-4)15-8-10-16(11-9-15)21-25-22(29-26-21)17-12-13-18(27-6-2)19(14-17)28-7-3/h8-14,20,23-24H,5-7H2,1-4H3
InChIKeyVVNOEABQJKQFMC-UHFFFAOYSA-N
XLogP4.03
TPSA81.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N'-ethyl-N-methylmethanediamine?
The IUPAC name of 1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N'-ethyl-N-methylmethanediamine (CID 143910298) is 1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N'-ethyl-N-methylmethanediamine.
What is the SMILES notation for 1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N'-ethyl-N-methylmethanediamine?
The canonical SMILES for 1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N'-ethyl-N-methylmethanediamine is CCNC(NC)c1ccc(-c2noc(-c3ccc(OCC)c(OCC)c3)n2)cc1.
What is the InChIKey of 1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N'-ethyl-N-methylmethanediamine?
The InChIKey is VVNOEABQJKQFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-5-24-20(23-4)15-8-10-16(11-9-15)21-25-22(29-26-21)17-12-13-18(27-6-2)19(14-17)28-7-3/h8-14,20,23-24H,5-7H2,1-4H3.
What are the key properties of 1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N'-ethyl-N-methylmethanediamine?
1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N'-ethyl-N-methylmethanediamine has a molecular weight of 396.49 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N'-ethyl-N-methylmethanediamine is sourced from PubChem (CID 143910298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).