N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine

C16H29N3O2 — CID 116742661

IUPACN-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
SMILESCCOC1(c2noc(CNC(C)CC)n2)CCC(C)CC1
InChIInChI=1S/C16H29N3O2/c1-5-13(4)17-11-14-18-15(19-21-14)16(20-6-2)9-7-12(3)8-10-16/h12-13,17H,5-11H2,1-4H3
InChIKeyDYQSAGMGWZUNFN-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.40
Rot. Bonds7

About N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine

N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine (PubChem CID 116742661) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
PubChem CID116742661
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC NameN-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
SMILESCCOC1(c2noc(CNC(C)CC)n2)CCC(C)CC1
InChIInChI=1S/C16H29N3O2/c1-5-13(4)17-11-14-18-15(19-21-14)16(20-6-2)9-7-12(3)8-10-16/h12-13,17H,5-11H2,1-4H3
InChIKeyDYQSAGMGWZUNFN-UHFFFAOYSA-N
XLogP3.40
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
The IUPAC name of N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine (CID 116742661) is N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine.
What is the SMILES notation for N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
The canonical SMILES for N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine is CCOC1(c2noc(CNC(C)CC)n2)CCC(C)CC1.
What is the InChIKey of N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
The InChIKey is DYQSAGMGWZUNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-5-13(4)17-11-14-18-15(19-21-14)16(20-6-2)9-7-12(3)8-10-16/h12-13,17H,5-11H2,1-4H3.
What are the key properties of N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine has a molecular weight of 295.43 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine is sourced from PubChem (CID 116742661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).