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

C18H25N5 — CID 111244873

IUPAC1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)cc1)NCc1ccnc(N(C)C)c1
InChIInChI=1S/C18H25N5/c1-14-5-7-15(8-6-14)12-21-18(19-2)22-13-16-9-10-20-17(11-16)23(3)4/h5-11H,12-13H2,1-4H3,(H2,19,21,22)
InChIKeyUQUOFYWKSCXVCB-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.32
Rot. Bonds5

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

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine (PubChem CID 111244873) has the molecular formula C18H25N5 and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
PubChem CID111244873
Molecular FormulaC18H25N5
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)cc1)NCc1ccnc(N(C)C)c1
InChIInChI=1S/C18H25N5/c1-14-5-7-15(8-6-14)12-21-18(19-2)22-13-16-9-10-20-17(11-16)23(3)4/h5-11H,12-13H2,1-4H3,(H2,19,21,22)
InChIKeyUQUOFYWKSCXVCB-UHFFFAOYSA-N
XLogP2.32
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.32
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

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421217
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421216
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230177
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111162104
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111957067
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951535
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243711
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111619545
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111692601
2-methyl-1-[(4-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111245535
1-(3-butoxypropyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111240208
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881110

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine (CID 111244873) is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine is C/N=C(\NCc1ccc(C)cc1)NCc1ccnc(N(C)C)c1.
What is the InChIKey of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The InChIKey is UQUOFYWKSCXVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5/c1-14-5-7-15(8-6-14)12-21-18(19-2)22-13-16-9-10-20-17(11-16)23(3)4/h5-11H,12-13H2,1-4H3,(H2,19,21,22).
What are the key properties of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine has a molecular weight of 311.43 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111244873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).