5-methyl-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]-5-phenyl-1,3-diazinan-2-one

C28H39N3O2 — CID 175913031

IUPAC5-methyl-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]-5-phenyl-1,3-diazinan-2-one
SMILESCC(C)COc1ccc(CN2CC(C)(c3ccccc3)CN(C3CCN(C)CC3)C2=O)cc1
InChIInChI=1S/C28H39N3O2/c1-22(2)19-33-26-12-10-23(11-13-26)18-30-20-28(3,24-8-6-5-7-9-24)21-31(27(30)32)25-14-16-29(4)17-15-25/h5-13,22,25H,14-21H2,1-4H3
InChIKeyRKRBCHZSJCAULG-UHFFFAOYSA-N
MW449.64 g/mol
LogP5.01
Rot. Bonds7

About 5-methyl-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]-5-phenyl-1,3-diazinan-2-one

5-methyl-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]-5-phenyl-1,3-diazinan-2-one (PubChem CID 175913031) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 5-methyl-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]-5-phenyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-methyl-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]-5-phenyl-1,3-diazinan-2-one
PubChem CID175913031
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name5-methyl-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]-5-phenyl-1,3-diazinan-2-one
SMILESCC(C)COc1ccc(CN2CC(C)(c3ccccc3)CN(C3CCN(C)CC3)C2=O)cc1
InChIInChI=1S/C28H39N3O2/c1-22(2)19-33-26-12-10-23(11-13-26)18-30-20-28(3,24-8-6-5-7-9-24)21-31(27(30)32)25-14-16-29(4)17-15-25/h5-13,22,25H,14-21H2,1-4H3
InChIKeyRKRBCHZSJCAULG-UHFFFAOYSA-N
XLogP5.01
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]-5-phenyl-1,3-diazinan-2-one?
The IUPAC name of 5-methyl-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]-5-phenyl-1,3-diazinan-2-one (CID 175913031) is 5-methyl-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]-5-phenyl-1,3-diazinan-2-one.
What is the SMILES notation for 5-methyl-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]-5-phenyl-1,3-diazinan-2-one?
The canonical SMILES for 5-methyl-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]-5-phenyl-1,3-diazinan-2-one is CC(C)COc1ccc(CN2CC(C)(c3ccccc3)CN(C3CCN(C)CC3)C2=O)cc1.
What is the InChIKey of 5-methyl-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]-5-phenyl-1,3-diazinan-2-one?
The InChIKey is RKRBCHZSJCAULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-22(2)19-33-26-12-10-23(11-13-26)18-30-20-28(3,24-8-6-5-7-9-24)21-31(27(30)32)25-14-16-29(4)17-15-25/h5-13,22,25H,14-21H2,1-4H3.
What are the key properties of 5-methyl-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]-5-phenyl-1,3-diazinan-2-one?
5-methyl-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]-5-phenyl-1,3-diazinan-2-one has a molecular weight of 449.64 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]-5-phenyl-1,3-diazinan-2-one is sourced from PubChem (CID 175913031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).