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

C18H24N4O — CID 110950380

IUPAC1-benzyl-3-[(2-ethoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
SMILESCCOc1ncccc1CN/C(=N/C)N(C)Cc1ccccc1
InChIInChI=1S/C18H24N4O/c1-4-23-17-16(11-8-12-20-17)13-21-18(19-2)22(3)14-15-9-6-5-7-10-15/h5-12H,4,13-14H2,1-3H3,(H,19,21)
InChIKeyUWCNWBTZMOJIDX-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.69
Rot. Bonds6

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

1-benzyl-3-[(2-ethoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine (PubChem CID 110950380) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-benzyl-3-[(2-ethoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[(2-ethoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
PubChem CID110950380
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name1-benzyl-3-[(2-ethoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
SMILESCCOc1ncccc1CN/C(=N/C)N(C)Cc1ccccc1
InChIInChI=1S/C18H24N4O/c1-4-23-17-16(11-8-12-20-17)13-21-18(19-2)22(3)14-15-9-6-5-7-10-15/h5-12H,4,13-14H2,1-3H3,(H,19,21)
InChIKeyUWCNWBTZMOJIDX-UHFFFAOYSA-N
XLogP2.69
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.69
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

1-[(4-bromophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111293359
1-[(2-chlorophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111295089
3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111274762
3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 119132066
1-[(4-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111293586
3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111274721
1-benzyl-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine
CID 110951840
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111880364
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216677
1-benzyl-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110952639
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004610
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109425111

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2-ethoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 1-benzyl-3-[(2-ethoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine (CID 110950380) is 1-benzyl-3-[(2-ethoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-benzyl-3-[(2-ethoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-benzyl-3-[(2-ethoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine is CCOc1ncccc1CN/C(=N/C)N(C)Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-[(2-ethoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine?
The InChIKey is UWCNWBTZMOJIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-4-23-17-16(11-8-12-20-17)13-21-18(19-2)22(3)14-15-9-6-5-7-10-15/h5-12H,4,13-14H2,1-3H3,(H,19,21).
What are the key properties of 1-benzyl-3-[(2-ethoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine?
1-benzyl-3-[(2-ethoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine has a molecular weight of 312.42 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2-ethoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 110950380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).