3-[[4-(1-cyclohexylethoxy)phenyl]methyl]-5,5-dimethyl-1,3-oxazinan-2-one

C21H31NO3 — CID 25173615

IUPAC3-[[4-(1-cyclohexylethoxy)phenyl]methyl]-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC(Oc1ccc(CN2CC(C)(C)COC2=O)cc1)C1CCCCC1
InChIInChI=1S/C21H31NO3/c1-16(18-7-5-4-6-8-18)25-19-11-9-17(10-12-19)13-22-14-21(2,3)15-24-20(22)23/h9-12,16,18H,4-8,13-15H2,1-3H3
InChIKeyBCTCOHTYEHBWBB-UHFFFAOYSA-N
MW345.48 g/mol
LogP5.01
Rot. Bonds5

About 3-[[4-(1-cyclohexylethoxy)phenyl]methyl]-5,5-dimethyl-1,3-oxazinan-2-one

3-[[4-(1-cyclohexylethoxy)phenyl]methyl]-5,5-dimethyl-1,3-oxazinan-2-one (PubChem CID 25173615) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 3-[[4-(1-cyclohexylethoxy)phenyl]methyl]-5,5-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[[4-(1-cyclohexylethoxy)phenyl]methyl]-5,5-dimethyl-1,3-oxazinan-2-one
PubChem CID25173615
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name3-[[4-(1-cyclohexylethoxy)phenyl]methyl]-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC(Oc1ccc(CN2CC(C)(C)COC2=O)cc1)C1CCCCC1
InChIInChI=1S/C21H31NO3/c1-16(18-7-5-4-6-8-18)25-19-11-9-17(10-12-19)13-22-14-21(2,3)15-24-20(22)23/h9-12,16,18H,4-8,13-15H2,1-3H3
InChIKeyBCTCOHTYEHBWBB-UHFFFAOYSA-N
XLogP5.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.48
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-cyclohexylethoxy)phenyl]methyl]-5,5-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[[4-(1-cyclohexylethoxy)phenyl]methyl]-5,5-dimethyl-1,3-oxazinan-2-one (CID 25173615) is 3-[[4-(1-cyclohexylethoxy)phenyl]methyl]-5,5-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[[4-(1-cyclohexylethoxy)phenyl]methyl]-5,5-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[[4-(1-cyclohexylethoxy)phenyl]methyl]-5,5-dimethyl-1,3-oxazinan-2-one is CC(Oc1ccc(CN2CC(C)(C)COC2=O)cc1)C1CCCCC1.
What is the InChIKey of 3-[[4-(1-cyclohexylethoxy)phenyl]methyl]-5,5-dimethyl-1,3-oxazinan-2-one?
The InChIKey is BCTCOHTYEHBWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-16(18-7-5-4-6-8-18)25-19-11-9-17(10-12-19)13-22-14-21(2,3)15-24-20(22)23/h9-12,16,18H,4-8,13-15H2,1-3H3.
What are the key properties of 3-[[4-(1-cyclohexylethoxy)phenyl]methyl]-5,5-dimethyl-1,3-oxazinan-2-one?
3-[[4-(1-cyclohexylethoxy)phenyl]methyl]-5,5-dimethyl-1,3-oxazinan-2-one has a molecular weight of 345.48 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-cyclohexylethoxy)phenyl]methyl]-5,5-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 25173615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).