2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide

C16H26IN3O2 — CID 111824549

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCC1(CN/C(N)=N/Cc2ccc(OC)c(OC)c2)CC1.I
InChIInChI=1S/C16H25N3O2.HI/c1-4-16(7-8-16)11-19-15(17)18-10-12-5-6-13(20-2)14(9-12)21-3;/h5-6,9H,4,7-8,10-11H2,1-3H3,(H3,17,18,19);1H
InChIKeySYJKCNYVWGVZAS-UHFFFAOYSA-N
MW419.31 g/mol
LogP2.92
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111824549) has the molecular formula C16H26IN3O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111824549
Molecular FormulaC16H26IN3O2
Molecular Weight419.31 g/mol
Exact Mass419.11
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCC1(CN/C(N)=N/Cc2ccc(OC)c(OC)c2)CC1.I
InChIInChI=1S/C16H25N3O2.HI/c1-4-16(7-8-16)11-19-15(17)18-10-12-5-6-13(20-2)14(9-12)21-3;/h5-6,9H,4,7-8,10-11H2,1-3H3,(H3,17,18,19);1H
InChIKeySYJKCNYVWGVZAS-UHFFFAOYSA-N
XLogP2.92
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 52.92
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]guanidine
CID 110033199
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 111823268
2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine
CID 111751787
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111100048
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide
CID 111091585
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide
CID 111045553
4-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide
CID 111069170
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine
CID 111091586
1-(2-cyclopropylethyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111814647
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111030379
1-butyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095699
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034792

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide (CID 111824549) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide is CCC1(CN/C(N)=N/Cc2ccc(OC)c(OC)c2)CC1.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is SYJKCNYVWGVZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.HI/c1-4-16(7-8-16)11-19-15(17)18-10-12-5-6-13(20-2)14(9-12)21-3;/h5-6,9H,4,7-8,10-11H2,1-3H3,(H3,17,18,19);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 419.31 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111824549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).