3-[(4,4-diethylpiperidin-1-yl)methyl]benzenecarboximidamide

C17H27N3 — CID 63158889

IUPAC3-[(4,4-diethylpiperidin-1-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CCC(CC)(CC)CC2)c1
InChIInChI=1S/C17H27N3/c1-3-17(4-2)8-10-20(11-9-17)13-14-6-5-7-15(12-14)16(18)19/h5-7,12H,3-4,8-11,13H2,1-2H3,(H3,18,19)
InChIKeyOHGPAXRVJRVTNY-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.37
Rot. Bonds5

About 3-[(4,4-diethylpiperidin-1-yl)methyl]benzenecarboximidamide

3-[(4,4-diethylpiperidin-1-yl)methyl]benzenecarboximidamide (PubChem CID 63158889) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 3-[(4,4-diethylpiperidin-1-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(4,4-diethylpiperidin-1-yl)methyl]benzenecarboximidamide
PubChem CID63158889
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name3-[(4,4-diethylpiperidin-1-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CCC(CC)(CC)CC2)c1
InChIInChI=1S/C17H27N3/c1-3-17(4-2)8-10-20(11-9-17)13-14-6-5-7-15(12-14)16(18)19/h5-7,12H,3-4,8-11,13H2,1-2H3,(H3,18,19)
InChIKeyOHGPAXRVJRVTNY-UHFFFAOYSA-N
XLogP3.37
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(4,4-diethylpiperidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 76986732
3-[(4-methylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24711714
3-[(3,4-dimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 63610928
3-[(4,4-diethylpiperidin-1-yl)methyl]pyridine-2-carboximidamide
CID 63158312
1-[3-[(4,4-diethylpiperidin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 63163114
3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile
CID 63160566
3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24708310
6-(4,4-diethylpiperidin-1-yl)pyridine-3-carboximidamide
CID 63160900
3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzenecarboximidamide
CID 81198749
3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 81096786
3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide
CID 19689343
6-(4,4-diethylpiperidin-1-yl)pyridine-2-carboximidamide
CID 64596347

Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-diethylpiperidin-1-yl)methyl]benzenecarboximidamide?
The IUPAC name of 3-[(4,4-diethylpiperidin-1-yl)methyl]benzenecarboximidamide (CID 63158889) is 3-[(4,4-diethylpiperidin-1-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(4,4-diethylpiperidin-1-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 3-[(4,4-diethylpiperidin-1-yl)methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN2CCC(CC)(CC)CC2)c1.
What is the InChIKey of 3-[(4,4-diethylpiperidin-1-yl)methyl]benzenecarboximidamide?
The InChIKey is OHGPAXRVJRVTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-3-17(4-2)8-10-20(11-9-17)13-14-6-5-7-15(12-14)16(18)19/h5-7,12H,3-4,8-11,13H2,1-2H3,(H3,18,19).
What are the key properties of 3-[(4,4-diethylpiperidin-1-yl)methyl]benzenecarboximidamide?
3-[(4,4-diethylpiperidin-1-yl)methyl]benzenecarboximidamide has a molecular weight of 273.42 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-diethylpiperidin-1-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 63158889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).