1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine

C22H34N6 — CID 111953471

IUPAC1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccccc1CN1CC(C)CC(C)C1)NCc1ccnn1C
InChIInChI=1S/C22H34N6/c1-17-11-18(2)15-28(14-17)16-20-8-6-5-7-19(20)12-24-22(23-3)25-13-21-9-10-26-27(21)4/h5-10,17-18H,11-16H2,1-4H3,(H2,23,24,25)
InChIKeyKCCKKTAMWNCCFG-UHFFFAOYSA-N
MW382.56 g/mol
LogP2.76
Rot. Bonds6

About 1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine

1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111953471) has the molecular formula C22H34N6 and a molecular weight of 382.56 g/mol. Its IUPAC name is 1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111953471
Molecular FormulaC22H34N6
Molecular Weight382.56 g/mol
Exact Mass382.28
IUPAC Name1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccccc1CN1CC(C)CC(C)C1)NCc1ccnn1C
InChIInChI=1S/C22H34N6/c1-17-11-18(2)15-28(14-17)16-20-8-6-5-7-19(20)12-24-22(23-3)25-13-21-9-10-26-27(21)4/h5-10,17-18H,11-16H2,1-4H3,(H2,23,24,25)
InChIKeyKCCKKTAMWNCCFG-UHFFFAOYSA-N
XLogP2.76
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.56
LogP ≤ 52.76
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

1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954415
1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474780
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954839
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111690573
N-tert-butyl-2-[[N-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384547
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111866439
1-(2,2-dicyclopropylethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111691019
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359340
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416838
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956312
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172280
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955915

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111953471) is 1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is C/N=C(/NCc1ccccc1CN1CC(C)CC(C)C1)NCc1ccnn1C.
What is the InChIKey of 1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is KCCKKTAMWNCCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6/c1-17-11-18(2)15-28(14-17)16-20-8-6-5-7-19(20)12-24-22(23-3)25-13-21-9-10-26-27(21)4/h5-10,17-18H,11-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 382.56 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111953471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).