1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide

C22H26IN3O3 — CID 111039094

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccc2cc(C/N=C(\N)NCc3ccc(OC)c(OC)c3)ccc2c1.I
InChIInChI=1S/C22H25N3O3.HI/c1-26-19-8-7-17-10-15(4-6-18(17)12-19)13-24-22(23)25-14-16-5-9-20(27-2)21(11-16)28-3;/h4-12H,13-14H2,1-3H3,(H3,23,24,25);1H
InChIKeyMMOSMTCHSSMUEY-UHFFFAOYSA-N
MW507.37 g/mol
LogP4.09
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide

1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111039094) has the molecular formula C22H26IN3O3 and a molecular weight of 507.37 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111039094
Molecular FormulaC22H26IN3O3
Molecular Weight507.37 g/mol
Exact Mass507.10
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccc2cc(C/N=C(\N)NCc3ccc(OC)c(OC)c3)ccc2c1.I
InChIInChI=1S/C22H25N3O3.HI/c1-26-19-8-7-17-10-15(4-6-18(17)12-19)13-24-22(23)25-14-16-5-9-20(27-2)21(11-16)28-3;/h4-12H,13-14H2,1-3H3,(H3,23,24,25);1H
InChIKeyMMOSMTCHSSMUEY-UHFFFAOYSA-N
XLogP4.09
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.37
LogP ≤ 54.09
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-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045383
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
CID 111025731
1-[(3,4-dimethoxyphenyl)methyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 41182139
2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methoxyphenyl)butyl]guanidine
CID 111975475
2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111045712
2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
CID 110884528
1-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide
CID 111087420
1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064484
2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598507
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
CID 111073871
2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111062702
1-[(3,4-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)guanidine
CID 111023378

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide (CID 111039094) is 1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide is COc1ccc2cc(C/N=C(\N)NCc3ccc(OC)c(OC)c3)ccc2c1.I.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is MMOSMTCHSSMUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3.HI/c1-26-19-8-7-17-10-15(4-6-18(17)12-19)13-24-22(23)25-14-16-5-9-20(27-2)21(11-16)28-3;/h4-12H,13-14H2,1-3H3,(H3,23,24,25);1H.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide?
1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 507.37 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111039094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).