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

C25H33N5O2 — CID 118548759

IUPAC3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CC(OC)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIInChI=1S/C25H33N5O2/c1-32-23-17-29(25(31)30(18-23)22-9-5-8-21(14-22)24(26)27)16-20-10-12-28(13-11-20)15-19-6-3-2-4-7-19/h2-9,14,20,23H,10-13,15-18H2,1H3,(H3,26,27)
InChIKeyUBWQXMNONAOJFA-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.14
Rot. Bonds7

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

3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide (PubChem CID 118548759) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
PubChem CID118548759
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CC(OC)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIInChI=1S/C25H33N5O2/c1-32-23-17-29(25(31)30(18-23)22-9-5-8-21(14-22)24(26)27)16-20-10-12-28(13-11-20)15-19-6-3-2-4-7-19/h2-9,14,20,23H,10-13,15-18H2,1H3,(H3,26,27)
InChIKeyUBWQXMNONAOJFA-UHFFFAOYSA-N
XLogP3.14
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-butoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118548775
3-[3-[[1-[(4-aminophenyl)methyl]piperidin-4-yl]methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118543002
3-[5-(benzenesulfonamido)-3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118548761
3-[5-[amino(methylsulfonyl)methyl]-3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542772
3-[3-[[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542847
3-[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542818
3-[5-(hydroxymethyl)-2-oxo-3-[[1-(1,2-thiazol-4-ylmethyl)piperidin-4-yl]methyl]-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542908
3-[5-(hydroxymethyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542942
3-[3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(methoxymethyl)-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542830
3-[5-(methoxymethyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542839
[amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate
CID 118542849
3-[2-oxo-5-(phenylmethoxymethyl)-3-[(1-pyridin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542946

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
The IUPAC name of 3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide (CID 118548759) is 3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
The canonical SMILES for 3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N2CC(OC)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1.
What is the InChIKey of 3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
The InChIKey is UBWQXMNONAOJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-32-23-17-29(25(31)30(18-23)22-9-5-8-21(14-22)24(26)27)16-20-10-12-28(13-11-20)15-19-6-3-2-4-7-19/h2-9,14,20,23H,10-13,15-18H2,1H3,(H3,26,27).
What are the key properties of 3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide has a molecular weight of 435.57 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide is sourced from PubChem (CID 118548759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).