1,3-bis[(1R)-1-cyclohexylethyl]-1,3-diazinan-2-one

C20H36N2O — CID 12965077

IUPAC1,3-bis[(1R)-1-cyclohexylethyl]-1,3-diazinan-2-one
SMILESC[C@H](C1CCCCC1)N1CCCN([C@H](C)C2CCCCC2)C1=O
InChIInChI=1S/C20H36N2O/c1-16(18-10-5-3-6-11-18)21-14-9-15-22(20(21)23)17(2)19-12-7-4-8-13-19/h16-19H,3-15H2,1-2H3/t16-,17-/m1/s1
InChIKeyRDOAXOOJNILNHL-IAGOWNOFSA-N
MW320.52 g/mol
LogP5.05
Rot. Bonds4

About 1,3-bis[(1R)-1-cyclohexylethyl]-1,3-diazinan-2-one

1,3-bis[(1R)-1-cyclohexylethyl]-1,3-diazinan-2-one (PubChem CID 12965077) has the molecular formula C20H36N2O and a molecular weight of 320.52 g/mol. Its IUPAC name is 1,3-bis[(1R)-1-cyclohexylethyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1,3-bis[(1R)-1-cyclohexylethyl]-1,3-diazinan-2-one
PubChem CID12965077
Molecular FormulaC20H36N2O
Molecular Weight320.52 g/mol
Exact Mass320.28
IUPAC Name1,3-bis[(1R)-1-cyclohexylethyl]-1,3-diazinan-2-one
SMILESC[C@H](C1CCCCC1)N1CCCN([C@H](C)C2CCCCC2)C1=O
InChIInChI=1S/C20H36N2O/c1-16(18-10-5-3-6-11-18)21-14-9-15-22(20(21)23)17(2)19-12-7-4-8-13-19/h16-19H,3-15H2,1-2H3/t16-,17-/m1/s1
InChIKeyRDOAXOOJNILNHL-IAGOWNOFSA-N
XLogP5.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(1R)-1-cyclohexylethyl]-1,3-diazinan-2-one?
The IUPAC name of 1,3-bis[(1R)-1-cyclohexylethyl]-1,3-diazinan-2-one (CID 12965077) is 1,3-bis[(1R)-1-cyclohexylethyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1,3-bis[(1R)-1-cyclohexylethyl]-1,3-diazinan-2-one?
The canonical SMILES for 1,3-bis[(1R)-1-cyclohexylethyl]-1,3-diazinan-2-one is C[C@H](C1CCCCC1)N1CCCN([C@H](C)C2CCCCC2)C1=O.
What is the InChIKey of 1,3-bis[(1R)-1-cyclohexylethyl]-1,3-diazinan-2-one?
The InChIKey is RDOAXOOJNILNHL-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H36N2O/c1-16(18-10-5-3-6-11-18)21-14-9-15-22(20(21)23)17(2)19-12-7-4-8-13-19/h16-19H,3-15H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 1,3-bis[(1R)-1-cyclohexylethyl]-1,3-diazinan-2-one?
1,3-bis[(1R)-1-cyclohexylethyl]-1,3-diazinan-2-one has a molecular weight of 320.52 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(1R)-1-cyclohexylethyl]-1,3-diazinan-2-one is sourced from PubChem (CID 12965077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).