1-butan-2-yl-3-(3-chlorophenyl)-4-hydroxy-4,6,6-trimethyl-1,3-diazinan-2-one

C17H25ClN2O2 — CID 3455289

IUPAC1-butan-2-yl-3-(3-chlorophenyl)-4-hydroxy-4,6,6-trimethyl-1,3-diazinan-2-one
SMILESCCC(C)N1C(=O)N(c2cccc(Cl)c2)C(C)(O)CC1(C)C
InChIInChI=1S/C17H25ClN2O2/c1-6-12(2)19-15(21)20(14-9-7-8-13(18)10-14)17(5,22)11-16(19,3)4/h7-10,12,22H,6,11H2,1-5H3
InChIKeyMUVVNQHRUQTFFH-UHFFFAOYSA-N
MW324.85 g/mol
LogP4.26
Rot. Bonds3

About 1-butan-2-yl-3-(3-chlorophenyl)-4-hydroxy-4,6,6-trimethyl-1,3-diazinan-2-one

1-butan-2-yl-3-(3-chlorophenyl)-4-hydroxy-4,6,6-trimethyl-1,3-diazinan-2-one (PubChem CID 3455289) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is 1-butan-2-yl-3-(3-chlorophenyl)-4-hydroxy-4,6,6-trimethyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-butan-2-yl-3-(3-chlorophenyl)-4-hydroxy-4,6,6-trimethyl-1,3-diazinan-2-one
PubChem CID3455289
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name1-butan-2-yl-3-(3-chlorophenyl)-4-hydroxy-4,6,6-trimethyl-1,3-diazinan-2-one
SMILESCCC(C)N1C(=O)N(c2cccc(Cl)c2)C(C)(O)CC1(C)C
InChIInChI=1S/C17H25ClN2O2/c1-6-12(2)19-15(21)20(14-9-7-8-13(18)10-14)17(5,22)11-16(19,3)4/h7-10,12,22H,6,11H2,1-5H3
InChIKeyMUVVNQHRUQTFFH-UHFFFAOYSA-N
XLogP4.26
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(3-chlorophenyl)-4-hydroxy-4,6,6-trimethyl-1,3-diazinan-2-one?
The IUPAC name of 1-butan-2-yl-3-(3-chlorophenyl)-4-hydroxy-4,6,6-trimethyl-1,3-diazinan-2-one (CID 3455289) is 1-butan-2-yl-3-(3-chlorophenyl)-4-hydroxy-4,6,6-trimethyl-1,3-diazinan-2-one.
What is the SMILES notation for 1-butan-2-yl-3-(3-chlorophenyl)-4-hydroxy-4,6,6-trimethyl-1,3-diazinan-2-one?
The canonical SMILES for 1-butan-2-yl-3-(3-chlorophenyl)-4-hydroxy-4,6,6-trimethyl-1,3-diazinan-2-one is CCC(C)N1C(=O)N(c2cccc(Cl)c2)C(C)(O)CC1(C)C.
What is the InChIKey of 1-butan-2-yl-3-(3-chlorophenyl)-4-hydroxy-4,6,6-trimethyl-1,3-diazinan-2-one?
The InChIKey is MUVVNQHRUQTFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-6-12(2)19-15(21)20(14-9-7-8-13(18)10-14)17(5,22)11-16(19,3)4/h7-10,12,22H,6,11H2,1-5H3.
What are the key properties of 1-butan-2-yl-3-(3-chlorophenyl)-4-hydroxy-4,6,6-trimethyl-1,3-diazinan-2-one?
1-butan-2-yl-3-(3-chlorophenyl)-4-hydroxy-4,6,6-trimethyl-1,3-diazinan-2-one has a molecular weight of 324.85 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(3-chlorophenyl)-4-hydroxy-4,6,6-trimethyl-1,3-diazinan-2-one is sourced from PubChem (CID 3455289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).