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

C25H34N6O — CID 118543002

IUPAC3-[3-[[1-[(4-aminophenyl)methyl]piperidin-4-yl]methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CC(C)CN(CC3CCN(Cc4ccc(N)cc4)CC3)C2=O)c1
InChIInChI=1S/C25H34N6O/c1-18-14-30(25(32)31(15-18)23-4-2-3-21(13-23)24(27)28)17-20-9-11-29(12-10-20)16-19-5-7-22(26)8-6-19/h2-8,13,18,20H,9-12,14-17,26H2,1H3,(H3,27,28)
InChIKeyITMMLFOBIPWNGE-UHFFFAOYSA-N
MW434.59 g/mol
LogP3.34
Rot. Bonds6

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

3-[3-[[1-[(4-aminophenyl)methyl]piperidin-4-yl]methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide (PubChem CID 118543002) has the molecular formula C25H34N6O and a molecular weight of 434.59 g/mol. Its IUPAC name is 3-[3-[[1-[(4-aminophenyl)methyl]piperidin-4-yl]methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-[[1-[(4-aminophenyl)methyl]piperidin-4-yl]methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
PubChem CID118543002
Molecular FormulaC25H34N6O
Molecular Weight434.59 g/mol
Exact Mass434.28
IUPAC Name3-[3-[[1-[(4-aminophenyl)methyl]piperidin-4-yl]methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CC(C)CN(CC3CCN(Cc4ccc(N)cc4)CC3)C2=O)c1
InChIInChI=1S/C25H34N6O/c1-18-14-30(25(32)31(15-18)23-4-2-3-21(13-23)24(27)28)17-20-9-11-29(12-10-20)16-19-5-7-22(26)8-6-19/h2-8,13,18,20H,9-12,14-17,26H2,1H3,(H3,27,28)
InChIKeyITMMLFOBIPWNGE-UHFFFAOYSA-N
XLogP3.34
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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]-5-methoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118548759
3-[5-[amino(methylsulfonyl)methyl]-3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542772
3-[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542818
3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-butoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118548775
3-[5-(benzenesulfonamido)-3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118548761
3-[5-(hydroxymethyl)-2-oxo-3-[[1-(1,2-thiazol-4-ylmethyl)piperidin-4-yl]methyl]-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542908
[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-[5-methyl-3-[[1-(1,2-oxazol-4-ylsulfonyl)piperidin-4-yl]methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542945
3-[5-(hydroxymethyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542942
3-[5-(methoxymethyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542839
3-[(4-methylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24711714

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[(4-aminophenyl)methyl]piperidin-4-yl]methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
The IUPAC name of 3-[3-[[1-[(4-aminophenyl)methyl]piperidin-4-yl]methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide (CID 118543002) is 3-[3-[[1-[(4-aminophenyl)methyl]piperidin-4-yl]methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-[[1-[(4-aminophenyl)methyl]piperidin-4-yl]methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
The canonical SMILES for 3-[3-[[1-[(4-aminophenyl)methyl]piperidin-4-yl]methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N2CC(C)CN(CC3CCN(Cc4ccc(N)cc4)CC3)C2=O)c1.
What is the InChIKey of 3-[3-[[1-[(4-aminophenyl)methyl]piperidin-4-yl]methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
The InChIKey is ITMMLFOBIPWNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O/c1-18-14-30(25(32)31(15-18)23-4-2-3-21(13-23)24(27)28)17-20-9-11-29(12-10-20)16-19-5-7-22(26)8-6-19/h2-8,13,18,20H,9-12,14-17,26H2,1H3,(H3,27,28).
What are the key properties of 3-[3-[[1-[(4-aminophenyl)methyl]piperidin-4-yl]methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
3-[3-[[1-[(4-aminophenyl)methyl]piperidin-4-yl]methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide has a molecular weight of 434.59 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-[(4-aminophenyl)methyl]piperidin-4-yl]methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide is sourced from PubChem (CID 118543002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).