3-[2-(3-ethyl-3-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole

C12H22N4O — CID 106408926

IUPAC3-[2-(3-ethyl-3-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole
SMILESCCC1(C)CN(CCc2ncon2)CCCN1
InChIInChI=1S/C12H22N4O/c1-3-12(2)9-16(7-4-6-14-12)8-5-11-13-10-17-15-11/h10,14H,3-9H2,1-2H3
InChIKeyHDPGBOHYOPGCFS-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.08
Rot. Bonds4

About 3-[2-(3-ethyl-3-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole

3-[2-(3-ethyl-3-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole (PubChem CID 106408926) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-[2-(3-ethyl-3-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-(3-ethyl-3-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole
PubChem CID106408926
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name3-[2-(3-ethyl-3-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole
SMILESCCC1(C)CN(CCc2ncon2)CCCN1
InChIInChI=1S/C12H22N4O/c1-3-12(2)9-16(7-4-6-14-12)8-5-11-13-10-17-15-11/h10,14H,3-9H2,1-2H3
InChIKeyHDPGBOHYOPGCFS-UHFFFAOYSA-N
XLogP1.08
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3-cyclopropyl-3-methylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
CID 114185224
3-ethyl-3-methyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane
CID 64870140
3-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole
CID 106409016
1-(3,3-dimethylbutyl)-3-ethyl-3-methyl-1,4-diazepane
CID 64871131
3-[2-(3-phenyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole
CID 106408941
3-ethyl-3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepane
CID 64948988
3-ethyl-3-methyl-1-(2-propoxyethyl)-1,4-diazepane
CID 106458861
3-ethyl-3-methyl-1-(2-methylsulfonylethyl)-1,4-diazepane
CID 64869553
3-[2-(3-butan-2-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
CID 114185223
1-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrrolidin-3-amine
CID 106402279
3-ethyl-1-[(5-fluoro-3-pyridinyl)methyl]-3-methyl-1,4-diazepane
CID 114084807
3-ethyl-3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane
CID 114516842

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethyl-3-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[2-(3-ethyl-3-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole (CID 106408926) is 3-[2-(3-ethyl-3-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-(3-ethyl-3-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-(3-ethyl-3-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole is CCC1(C)CN(CCc2ncon2)CCCN1.
What is the InChIKey of 3-[2-(3-ethyl-3-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole?
The InChIKey is HDPGBOHYOPGCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-3-12(2)9-16(7-4-6-14-12)8-5-11-13-10-17-15-11/h10,14H,3-9H2,1-2H3.
What are the key properties of 3-[2-(3-ethyl-3-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole?
3-[2-(3-ethyl-3-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole has a molecular weight of 238.33 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethyl-3-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 106408926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).