3-[3-(1-benzylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide

C24H31N5O — CID 118542785

IUPAC3-[3-(1-benzylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CC(C)CN(C3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIInChI=1S/C24H31N5O/c1-18-15-28(21-10-12-27(13-11-21)17-19-6-3-2-4-7-19)24(30)29(16-18)22-9-5-8-20(14-22)23(25)26/h2-9,14,18,21H,10-13,15-17H2,1H3,(H3,25,26)
InChIKeyYRDJOOUTTZXUCV-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.51
Rot. Bonds5

About 3-[3-(1-benzylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide

3-[3-(1-benzylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide (PubChem CID 118542785) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is 3-[3-(1-benzylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-(1-benzylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
PubChem CID118542785
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name3-[3-(1-benzylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CC(C)CN(C3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIInChI=1S/C24H31N5O/c1-18-15-28(21-10-12-27(13-11-21)17-19-6-3-2-4-7-19)24(30)29(16-18)22-9-5-8-20(14-22)23(25)26/h2-9,14,18,21H,10-13,15-17H2,1H3,(H3,25,26)
InChIKeyYRDJOOUTTZXUCV-UHFFFAOYSA-N
XLogP3.51
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-benzylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
The IUPAC name of 3-[3-(1-benzylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide (CID 118542785) is 3-[3-(1-benzylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-(1-benzylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
The canonical SMILES for 3-[3-(1-benzylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N2CC(C)CN(C3CCN(Cc4ccccc4)CC3)C2=O)c1.
What is the InChIKey of 3-[3-(1-benzylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
The InChIKey is YRDJOOUTTZXUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O/c1-18-15-28(21-10-12-27(13-11-21)17-19-6-3-2-4-7-19)24(30)29(16-18)22-9-5-8-20(14-22)23(25)26/h2-9,14,18,21H,10-13,15-17H2,1H3,(H3,25,26).
What are the key properties of 3-[3-(1-benzylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
3-[3-(1-benzylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide has a molecular weight of 405.55 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-benzylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide is sourced from PubChem (CID 118542785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).