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

C20H34IN3O3 — CID 111823268

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
SMILESCCCOC1(CN/C(N)=N/Cc2ccc(OC)c(OC)c2)CCCCC1.I
InChIInChI=1S/C20H33N3O3.HI/c1-4-12-26-20(10-6-5-7-11-20)15-23-19(21)22-14-16-8-9-17(24-2)18(13-16)25-3;/h8-9,13H,4-7,10-12,14-15H2,1-3H3,(H3,21,22,23);1H
InChIKeyFAELKUZFOFYCMU-UHFFFAOYSA-N
MW491.41 g/mol
LogP3.86
Rot. Bonds9

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

2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111823268) has the molecular formula C20H34IN3O3 and a molecular weight of 491.41 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111823268
Molecular FormulaC20H34IN3O3
Molecular Weight491.41 g/mol
Exact Mass491.16
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
SMILESCCCOC1(CN/C(N)=N/Cc2ccc(OC)c(OC)c2)CCCCC1.I
InChIInChI=1S/C20H33N3O3.HI/c1-4-12-26-20(10-6-5-7-11-20)15-23-19(21)22-14-16-8-9-17(24-2)18(13-16)25-3;/h8-9,13H,4-7,10-12,14-15H2,1-3H3,(H3,21,22,23);1H
InChIKeyFAELKUZFOFYCMU-UHFFFAOYSA-N
XLogP3.86
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethylcyclopropyl)methyl]guanidine;hydroiodide
CID 111824549
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]guanidine
CID 110033199
2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine
CID 111751787
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide
CID 111091585
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine
CID 111091586
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide
CID 111045553
2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111049649
2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111049697
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111100048
1-(2,5-dimethoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine
CID 111823259
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-propoxycyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide (CID 111823268) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide is CCCOC1(CN/C(N)=N/Cc2ccc(OC)c(OC)c2)CCCCC1.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is FAELKUZFOFYCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3.HI/c1-4-12-26-20(10-6-5-7-11-20)15-23-19(21)22-14-16-8-9-17(24-2)18(13-16)25-3;/h8-9,13H,4-7,10-12,14-15H2,1-3H3,(H3,21,22,23);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 491.41 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111823268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).