1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide

C21H30IN3O3 — CID 109461199

IUPAC1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(COC)cc1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C21H29N3O3.HI/c1-22-21(23-15-17-8-10-18(11-9-17)16-26-3)24-19-6-4-7-20(14-19)27-13-5-12-25-2;/h4,6-11,14H,5,12-13,15-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyLSWNZPIMJSYRPJ-UHFFFAOYSA-N
MW499.39 g/mol
LogP4.05
Rot. Bonds10

About 1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide

1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide (PubChem CID 109461199) has the molecular formula C21H30IN3O3 and a molecular weight of 499.39 g/mol. Its IUPAC name is 1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
PubChem CID109461199
Molecular FormulaC21H30IN3O3
Molecular Weight499.39 g/mol
Exact Mass499.13
IUPAC Name1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(COC)cc1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C21H29N3O3.HI/c1-22-21(23-15-17-8-10-18(11-9-17)16-26-3)24-19-6-4-7-20(14-19)27-13-5-12-25-2;/h4,6-11,14H,5,12-13,15-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyLSWNZPIMJSYRPJ-UHFFFAOYSA-N
XLogP4.05
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109460765
1-[(3-chlorophenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460424
N-butyl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 109460825
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109461747
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 109462413
1-[(3-methoxy-5-methylphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461373
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109460445
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461213
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109460103
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460428
1-[(2-methoxyphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109460797
N-butan-2-yl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 109460448

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide (CID 109461199) is 1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(COC)cc1)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of 1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?
The InChIKey is LSWNZPIMJSYRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.HI/c1-22-21(23-15-17-8-10-18(11-9-17)16-26-3)24-19-6-4-7-20(14-19)27-13-5-12-25-2;/h4,6-11,14H,5,12-13,15-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide has a molecular weight of 499.39 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109461199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).