3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide

C16H26N4 — CID 63236274

IUPAC3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)CC2CCN(C)CC2)c1
InChIInChI=1S/C16H26N4/c1-19-8-6-13(7-9-19)11-20(2)12-14-4-3-5-15(10-14)16(17)18/h3-5,10,13H,6-9,11-12H2,1-2H3,(H3,17,18)
InChIKeyHIKKTKQOPKFXHE-UHFFFAOYSA-N
MW274.41 g/mol
LogP1.74
Rot. Bonds5

About 3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide

3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide (PubChem CID 63236274) has the molecular formula C16H26N4 and a molecular weight of 274.41 g/mol. Its IUPAC name is 3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide
PubChem CID63236274
Molecular FormulaC16H26N4
Molecular Weight274.41 g/mol
Exact Mass274.22
IUPAC Name3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)CC2CCN(C)CC2)c1
InChIInChI=1S/C16H26N4/c1-19-8-6-13(7-9-19)11-20(2)12-14-4-3-5-15(10-14)16(17)18/h3-5,10,13H,6-9,11-12H2,1-2H3,(H3,17,18)
InChIKeyHIKKTKQOPKFXHE-UHFFFAOYSA-N
XLogP1.74
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 51.74
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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Related Compounds

3-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]benzenecarboximidamide
CID 63207200
N-[[3-(aminomethyl)phenyl]methyl]-N-methyl-1-(1-methylpiperidin-4-yl)methanamine
CID 55174994
3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarboximidamide
CID 63682795
3-[[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]methyl]benzenecarboximidamide
CID 66419318
3-[[(3,5-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 105403802
4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide
CID 63236757
3-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzenecarboximidamide
CID 102632464
4-[[cyclopentylmethyl(methyl)amino]methyl]benzenecarboximidamide
CID 63632817
3-[[(2,6-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 114930355
3-[[methyl(pentyl)amino]methyl]benzenecarboximidamide
CID 43294977
3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide
CID 82926171
4-[[cyclohexylmethyl(methyl)amino]methyl]benzenecarboximidamide
CID 61446374

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide (CID 63236274) is 3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN(C)CC2CCN(C)CC2)c1.
What is the InChIKey of 3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide?
The InChIKey is HIKKTKQOPKFXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4/c1-19-8-6-13(7-9-19)11-20(2)12-14-4-3-5-15(10-14)16(17)18/h3-5,10,13H,6-9,11-12H2,1-2H3,(H3,17,18).
What are the key properties of 3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide?
3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide has a molecular weight of 274.41 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 63236274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).