1-benzyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine

C16H20N4O — CID 110954680

IUPAC1-benzyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1)NCc1ccc(OC)nc1
InChIInChI=1S/C16H20N4O/c1-17-16(19-10-13-6-4-3-5-7-13)20-12-14-8-9-15(21-2)18-11-14/h3-9,11H,10,12H2,1-2H3,(H2,17,19,20)
InChIKeyPOFWLIGUFXMHKM-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.96
Rot. Bonds5

About 1-benzyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine

1-benzyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine (PubChem CID 110954680) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-benzyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
PubChem CID110954680
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name1-benzyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1)NCc1ccc(OC)nc1
InChIInChI=1S/C16H20N4O/c1-17-16(19-10-13-6-4-3-5-7-13)20-12-14-8-9-15(21-2)18-11-14/h3-9,11H,10,12H2,1-2H3,(H2,17,19,20)
InChIKeyPOFWLIGUFXMHKM-UHFFFAOYSA-N
XLogP1.96
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.96
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-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111183561
1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110952307
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948242
1-[2-(2-methoxyphenyl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111339341
1-(cyclopropylmethyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111870451
1-benzyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 110952298
1-[2-(3-chlorophenyl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111357844
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852495
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344354
1-hexyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111161885
1-(2-ethylbutyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111891770
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899298

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine?
The IUPAC name of 1-benzyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine (CID 110954680) is 1-benzyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-benzyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-benzyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccccc1)NCc1ccc(OC)nc1.
What is the InChIKey of 1-benzyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine?
The InChIKey is POFWLIGUFXMHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-17-16(19-10-13-6-4-3-5-7-13)20-12-14-8-9-15(21-2)18-11-14/h3-9,11H,10,12H2,1-2H3,(H2,17,19,20).
What are the key properties of 1-benzyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine?
1-benzyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine has a molecular weight of 284.36 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine is sourced from PubChem (CID 110954680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).