2-N,6-N-diethyl-4-[3-(3-ethyl-5-methyl-4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridine-2,6-diamine

C23H31N5O2 — CID 174629246

IUPAC2-N,6-N-diethyl-4-[3-(3-ethyl-5-methyl-4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridine-2,6-diamine
SMILESCCCOc1c(C)cc(-c2noc(-c3cc(NCC)nc(NCC)c3)n2)cc1CC
InChIInChI=1S/C23H31N5O2/c1-6-10-29-21-15(5)11-17(12-16(21)7-2)22-27-23(30-28-22)18-13-19(24-8-3)26-20(14-18)25-9-4/h11-14H,6-10H2,1-5H3,(H2,24,25,26)
InChIKeyNCDYCOJJHSTWLK-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.32
Rot. Bonds10

About 2-N,6-N-diethyl-4-[3-(3-ethyl-5-methyl-4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridine-2,6-diamine

2-N,6-N-diethyl-4-[3-(3-ethyl-5-methyl-4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridine-2,6-diamine (PubChem CID 174629246) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-N,6-N-diethyl-4-[3-(3-ethyl-5-methyl-4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridine-2,6-diamine.

Molecular Properties

Compound Name2-N,6-N-diethyl-4-[3-(3-ethyl-5-methyl-4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridine-2,6-diamine
PubChem CID174629246
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name2-N,6-N-diethyl-4-[3-(3-ethyl-5-methyl-4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridine-2,6-diamine
SMILESCCCOc1c(C)cc(-c2noc(-c3cc(NCC)nc(NCC)c3)n2)cc1CC
InChIInChI=1S/C23H31N5O2/c1-6-10-29-21-15(5)11-17(12-16(21)7-2)22-27-23(30-28-22)18-13-19(24-8-3)26-20(14-18)25-9-4/h11-14H,6-10H2,1-5H3,(H2,24,25,26)
InChIKeyNCDYCOJJHSTWLK-UHFFFAOYSA-N
XLogP5.32
TPSA85.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3,5-dimethyl-4-propoxyphenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazole
CID 174642083
2-[4-[5-(5,6-diethyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]ethanol
CID 59392484
3-(3-chloro-5-methyl-4-propoxyphenyl)-5-(2-ethyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazole
CID 174629444
2-[4-[5-[2-(diethylamino)-6-methyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]ethanol
CID 68578477
2-[2-[4-[5-[2-(diethylamino)-6-methyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]ethylamino]ethanol
CID 68579546
3-[4-[5-[2-(dimethylamino)-6-ethyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol
CID 69043460
N-[3-[2-ethyl-4-[3-(2-ethyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 25031864
1-amino-3-[2-ethyl-6-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-ol
CID 59234765
(4S)-5-[2-ethyl-4-[5-(2-ethyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2,4-dihydroxypentanamide
CID 140546391
1-[3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propylamino]ethanol
CID 172808483
(2R)-3-[2-ethyl-4-[5-[2-methoxy-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol
CID 68555501
(2S)-1-amino-3-[2-ethyl-4-[5-(5-ethyl-6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propan-2-ol
CID 58124781

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-diethyl-4-[3-(3-ethyl-5-methyl-4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridine-2,6-diamine?
The IUPAC name of 2-N,6-N-diethyl-4-[3-(3-ethyl-5-methyl-4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridine-2,6-diamine (CID 174629246) is 2-N,6-N-diethyl-4-[3-(3-ethyl-5-methyl-4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridine-2,6-diamine.
What is the SMILES notation for 2-N,6-N-diethyl-4-[3-(3-ethyl-5-methyl-4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridine-2,6-diamine?
The canonical SMILES for 2-N,6-N-diethyl-4-[3-(3-ethyl-5-methyl-4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridine-2,6-diamine is CCCOc1c(C)cc(-c2noc(-c3cc(NCC)nc(NCC)c3)n2)cc1CC.
What is the InChIKey of 2-N,6-N-diethyl-4-[3-(3-ethyl-5-methyl-4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridine-2,6-diamine?
The InChIKey is NCDYCOJJHSTWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-6-10-29-21-15(5)11-17(12-16(21)7-2)22-27-23(30-28-22)18-13-19(24-8-3)26-20(14-18)25-9-4/h11-14H,6-10H2,1-5H3,(H2,24,25,26).
What are the key properties of 2-N,6-N-diethyl-4-[3-(3-ethyl-5-methyl-4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridine-2,6-diamine?
2-N,6-N-diethyl-4-[3-(3-ethyl-5-methyl-4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridine-2,6-diamine has a molecular weight of 409.53 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-diethyl-4-[3-(3-ethyl-5-methyl-4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridine-2,6-diamine is sourced from PubChem (CID 174629246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).