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

C21H30IN3O3 — CID 111200613

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCOc1ccccc1)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C21H29N3O3.HI/c1-22-21(23-13-7-8-14-27-18-9-5-4-6-10-18)24-16-17-11-12-19(25-2)20(15-17)26-3;/h4-6,9-12,15H,7-8,13-14,16H2,1-3H3,(H2,22,23,24);1H
InChIKeyBBWCWKBKVMYYSK-UHFFFAOYSA-N
MW499.39 g/mol
LogP3.85
Rot. Bonds10

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

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide (PubChem CID 111200613) has the molecular formula C21H30IN3O3 and a molecular weight of 499.39 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
PubChem CID111200613
Molecular FormulaC21H30IN3O3
Molecular Weight499.39 g/mol
Exact Mass499.13
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCOc1ccccc1)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C21H29N3O3.HI/c1-22-21(23-13-7-8-14-27-18-9-5-4-6-10-18)24-16-17-11-12-19(25-2)20(15-17)26-3;/h4-6,9-12,15H,7-8,13-14,16H2,1-3H3,(H2,22,23,24);1H
InChIKeyBBWCWKBKVMYYSK-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
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

1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418884
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111779944
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004640
1-(4-ethoxybutyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111944228
2-methyl-1-(3-phenoxypropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368337
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201293
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111200735
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111201841
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111162090
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111213382
1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111574352
1-(4-ethoxybutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 111944307

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide (CID 111200613) is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide is C/N=C(\NCCCCOc1ccccc1)NCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide?
The InChIKey is BBWCWKBKVMYYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.HI/c1-22-21(23-13-7-8-14-27-18-9-5-4-6-10-18)24-16-17-11-12-19(25-2)20(15-17)26-3;/h4-6,9-12,15H,7-8,13-14,16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide?
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide has a molecular weight of 499.39 g/mol, XLogP of 3.85, 10 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-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide is sourced from PubChem (CID 111200613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).