1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)piperidin-3-yl]guanidine

C22H32N6 — CID 109406220

IUPAC1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)piperidin-3-yl]guanidine
SMILESC/N=C(\NCc1cccc(N(C)C)n1)NC1CCCN(c2ccc(C)cc2)C1
InChIInChI=1S/C22H32N6/c1-17-10-12-20(13-11-17)28-14-6-8-19(16-28)26-22(23-2)24-15-18-7-5-9-21(25-18)27(3)4/h5,7,9-13,19H,6,8,14-16H2,1-4H3,(H2,23,24,26)
InChIKeyMGFRMMZDOUOZDI-UHFFFAOYSA-N
MW380.54 g/mol
LogP2.79
Rot. Bonds5

About 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)piperidin-3-yl]guanidine

1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)piperidin-3-yl]guanidine (PubChem CID 109406220) has the molecular formula C22H32N6 and a molecular weight of 380.54 g/mol. Its IUPAC name is 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)piperidin-3-yl]guanidine.

Molecular Properties

Compound Name1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)piperidin-3-yl]guanidine
PubChem CID109406220
Molecular FormulaC22H32N6
Molecular Weight380.54 g/mol
Exact Mass380.27
IUPAC Name1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)piperidin-3-yl]guanidine
SMILESC/N=C(\NCc1cccc(N(C)C)n1)NC1CCCN(c2ccc(C)cc2)C1
InChIInChI=1S/C22H32N6/c1-17-10-12-20(13-11-17)28-14-6-8-19(16-28)26-22(23-2)24-15-18-7-5-9-21(25-18)27(3)4/h5,7,9-13,19H,6,8,14-16H2,1-4H3,(H2,23,24,26)
InChIKeyMGFRMMZDOUOZDI-UHFFFAOYSA-N
XLogP2.79
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 109400686
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(4-ethylcyclohexyl)-2-methylguanidine
CID 109405071
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine
CID 75514090
2-[4-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 109405119
2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 119149785
2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111998015
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111923877
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 111923799
N-cyclopropyl-3-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide
CID 109405958
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 109407268
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide
CID 109405694
2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109406224

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)piperidin-3-yl]guanidine?
The IUPAC name of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)piperidin-3-yl]guanidine (CID 109406220) is 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)piperidin-3-yl]guanidine.
What is the SMILES notation for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)piperidin-3-yl]guanidine?
The canonical SMILES for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)piperidin-3-yl]guanidine is C/N=C(\NCc1cccc(N(C)C)n1)NC1CCCN(c2ccc(C)cc2)C1.
What is the InChIKey of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)piperidin-3-yl]guanidine?
The InChIKey is MGFRMMZDOUOZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6/c1-17-10-12-20(13-11-17)28-14-6-8-19(16-28)26-22(23-2)24-15-18-7-5-9-21(25-18)27(3)4/h5,7,9-13,19H,6,8,14-16H2,1-4H3,(H2,23,24,26).
What are the key properties of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)piperidin-3-yl]guanidine?
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)piperidin-3-yl]guanidine has a molecular weight of 380.54 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)piperidin-3-yl]guanidine is sourced from PubChem (CID 109406220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).