1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea

C16H28N4O3 — CID 95291672

IUPAC1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea
SMILESCCc1noc(CN(C)C(=O)NCCO[C@H]2CCCC[C@H]2C)n1
InChIInChI=1S/C16H28N4O3/c1-4-14-18-15(23-19-14)11-20(3)16(21)17-9-10-22-13-8-6-5-7-12(13)2/h12-13H,4-11H2,1-3H3,(H,17,21)/t12-,13+/m1/s1
InChIKeyMXLRYNAFQVGVET-OLZOCXBDSA-N
MW324.43 g/mol
LogP2.37
Rot. Bonds7

About 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea

1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea (PubChem CID 95291672) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea.

Molecular Properties

Compound Name1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea
PubChem CID95291672
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Name1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea
SMILESCCc1noc(CN(C)C(=O)NCCO[C@H]2CCCC[C@H]2C)n1
InChIInChI=1S/C16H28N4O3/c1-4-14-18-15(23-19-14)11-20(3)16(21)17-9-10-22-13-8-6-5-7-12(13)2/h12-13H,4-11H2,1-3H3,(H,17,21)/t12-,13+/m1/s1
InChIKeyMXLRYNAFQVGVET-OLZOCXBDSA-N
XLogP2.37
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea?
The IUPAC name of 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea (CID 95291672) is 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea.
What is the SMILES notation for 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea?
The canonical SMILES for 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea is CCc1noc(CN(C)C(=O)NCCO[C@H]2CCCC[C@H]2C)n1.
What is the InChIKey of 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea?
The InChIKey is MXLRYNAFQVGVET-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-4-14-18-15(23-19-14)11-20(3)16(21)17-9-10-22-13-8-6-5-7-12(13)2/h12-13H,4-11H2,1-3H3,(H,17,21)/t12-,13+/m1/s1.
What are the key properties of 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea?
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea has a molecular weight of 324.43 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea is sourced from PubChem (CID 95291672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).