3-benzyl-2-[(2-methoxy-4-pyridinyl)methyl]-1,1-dimethylguanidine

C17H22N4O — CID 111041651

IUPAC3-benzyl-2-[(2-methoxy-4-pyridinyl)methyl]-1,1-dimethylguanidine
SMILESCOc1cc(C/N=C(/NCc2ccccc2)N(C)C)ccn1
InChIInChI=1S/C17H22N4O/c1-21(2)17(19-12-14-7-5-4-6-8-14)20-13-15-9-10-18-16(11-15)22-3/h4-11H,12-13H2,1-3H3,(H,19,20)
InChIKeyJZCWUHLEKBSBFM-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.30
Rot. Bonds5

About 3-benzyl-2-[(2-methoxy-4-pyridinyl)methyl]-1,1-dimethylguanidine

3-benzyl-2-[(2-methoxy-4-pyridinyl)methyl]-1,1-dimethylguanidine (PubChem CID 111041651) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-benzyl-2-[(2-methoxy-4-pyridinyl)methyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name3-benzyl-2-[(2-methoxy-4-pyridinyl)methyl]-1,1-dimethylguanidine
PubChem CID111041651
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name3-benzyl-2-[(2-methoxy-4-pyridinyl)methyl]-1,1-dimethylguanidine
SMILESCOc1cc(C/N=C(/NCc2ccccc2)N(C)C)ccn1
InChIInChI=1S/C17H22N4O/c1-21(2)17(19-12-14-7-5-4-6-8-14)20-13-15-9-10-18-16(11-15)22-3/h4-11H,12-13H2,1-3H3,(H,19,20)
InChIKeyJZCWUHLEKBSBFM-UHFFFAOYSA-N
XLogP2.30
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
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

3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111052099
3-benzyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1,1-dimethylguanidine
CID 111066693
methyl 5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111063870
3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023402
N-[5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111094577
1-[(3-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111305913
2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine
CID 111054171
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058875
3-benzyl-1,1-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111050341
N-[(2-methoxy-4-pyridinyl)methyl]-3-phenylpropanamide
CID 18167302
1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111719271
2-benzyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dimethylguanidine
CID 111087541

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(2-methoxy-4-pyridinyl)methyl]-1,1-dimethylguanidine?
The IUPAC name of 3-benzyl-2-[(2-methoxy-4-pyridinyl)methyl]-1,1-dimethylguanidine (CID 111041651) is 3-benzyl-2-[(2-methoxy-4-pyridinyl)methyl]-1,1-dimethylguanidine.
What is the SMILES notation for 3-benzyl-2-[(2-methoxy-4-pyridinyl)methyl]-1,1-dimethylguanidine?
The canonical SMILES for 3-benzyl-2-[(2-methoxy-4-pyridinyl)methyl]-1,1-dimethylguanidine is COc1cc(C/N=C(/NCc2ccccc2)N(C)C)ccn1.
What is the InChIKey of 3-benzyl-2-[(2-methoxy-4-pyridinyl)methyl]-1,1-dimethylguanidine?
The InChIKey is JZCWUHLEKBSBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-21(2)17(19-12-14-7-5-4-6-8-14)20-13-15-9-10-18-16(11-15)22-3/h4-11H,12-13H2,1-3H3,(H,19,20).
What are the key properties of 3-benzyl-2-[(2-methoxy-4-pyridinyl)methyl]-1,1-dimethylguanidine?
3-benzyl-2-[(2-methoxy-4-pyridinyl)methyl]-1,1-dimethylguanidine has a molecular weight of 298.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(2-methoxy-4-pyridinyl)methyl]-1,1-dimethylguanidine is sourced from PubChem (CID 111041651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).