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

C22H26IN3O2 — CID 111200735

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)c(OC)c1)NCc1ccc2ccccc2c1.I
InChIInChI=1S/C22H25N3O2.HI/c1-23-22(25-15-17-9-11-20(26-2)21(13-17)27-3)24-14-16-8-10-18-6-4-5-7-19(18)12-16;/h4-13H,14-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyVVAOYAYLLJKLOG-UHFFFAOYSA-N
MW491.37 g/mol
LogP4.34
Rot. Bonds6

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

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111200735) has the molecular formula C22H26IN3O2 and a molecular weight of 491.37 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111200735
Molecular FormulaC22H26IN3O2
Molecular Weight491.37 g/mol
Exact Mass491.11
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)c(OC)c1)NCc1ccc2ccccc2c1.I
InChIInChI=1S/C22H25N3O2.HI/c1-23-22(25-15-17-9-11-20(26-2)21(13-17)27-3)24-14-16-8-10-18-6-4-5-7-19(18)12-16;/h4-13H,14-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyVVAOYAYLLJKLOG-UHFFFAOYSA-N
XLogP4.34
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 54.34
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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111213382
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201293
1-benzyl-2-methyl-3-(naphthalen-2-ylmethyl)guanidine
CID 110952320
1-[(2-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111175564
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201873
1,2-dimethyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 110918471
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111200613
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111202755
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111781846
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201457
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111202606
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111201922

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide (CID 111200735) is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccc(OC)c(OC)c1)NCc1ccc2ccccc2c1.I.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is VVAOYAYLLJKLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2.HI/c1-23-22(25-15-17-9-11-20(26-2)21(13-17)27-3)24-14-16-8-10-18-6-4-5-7-19(18)12-16;/h4-13H,14-15H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide?
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 491.37 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111200735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).