(1S)-1-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine

C16H29N3O2 — CID 104900379

IUPAC(1S)-1-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCCOC1(c2noc([C@@H](N)C(C)CC)n2)CCCC(C)C1
InChIInChI=1S/C16H29N3O2/c1-5-12(4)13(17)14-18-15(19-21-14)16(20-6-2)9-7-8-11(3)10-16/h11-13H,5-10,17H2,1-4H3/t11?,12?,13-,16?/m0/s1
InChIKeyQGGZXXRXPUTGLX-KSISSFPLSA-N
MW295.43 g/mol
LogP3.56
Rot. Bonds6

About (1S)-1-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine

(1S)-1-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (PubChem CID 104900379) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is (1S)-1-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
PubChem CID104900379
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name(1S)-1-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCCOC1(c2noc([C@@H](N)C(C)CC)n2)CCCC(C)C1
InChIInChI=1S/C16H29N3O2/c1-5-12(4)13(17)14-18-15(19-21-14)16(20-6-2)9-7-8-11(3)10-16/h11-13H,5-10,17H2,1-4H3/t11?,12?,13-,16?/m0/s1
InChIKeyQGGZXXRXPUTGLX-KSISSFPLSA-N
XLogP3.56
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine with MolForge

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Related Compounds

1-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 116742898
4-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 116742839
2-[3-(1-methoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 116781367
[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]hydrazine
CID 116778355
1-[3-(1-ethoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 116741836
1-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 116741786
(1S)-1-[3-(1-ethoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901859
3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazole-5-carbaldehyde
CID 116780451
N-cyclopropyl-3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-amine
CID 116778278
3-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 116781360
N-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 116742888
1-[3-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 116741506

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The IUPAC name of (1S)-1-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (CID 104900379) is (1S)-1-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.
What is the SMILES notation for (1S)-1-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The canonical SMILES for (1S)-1-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is CCOC1(c2noc([C@@H](N)C(C)CC)n2)CCCC(C)C1.
What is the InChIKey of (1S)-1-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The InChIKey is QGGZXXRXPUTGLX-KSISSFPLSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-5-12(4)13(17)14-18-15(19-21-14)16(20-6-2)9-7-8-11(3)10-16/h11-13H,5-10,17H2,1-4H3/t11?,12?,13-,16?/m0/s1.
What are the key properties of (1S)-1-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
(1S)-1-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine has a molecular weight of 295.43 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 104900379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).