1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C21H28IN3O2 — CID 111625977

IUPAC1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC)c1)NCc1ccccc1OC1CCC1.I
InChIInChI=1S/C21H27N3O2.HI/c1-22-21(23-14-16-7-5-11-19(13-16)25-2)24-15-17-8-3-4-12-20(17)26-18-9-6-10-18;/h3-5,7-8,11-13,18H,6,9-10,14-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyLAWZSBGGWFZCDS-UHFFFAOYSA-N
MW481.38 g/mol
LogP4.11
Rot. Bonds7

About 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111625977) has the molecular formula C21H28IN3O2 and a molecular weight of 481.38 g/mol. Its IUPAC name is 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111625977
Molecular FormulaC21H28IN3O2
Molecular Weight481.38 g/mol
Exact Mass481.12
IUPAC Name1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC)c1)NCc1ccccc1OC1CCC1.I
InChIInChI=1S/C21H27N3O2.HI/c1-22-21(23-14-16-7-5-11-19(13-16)25-2)24-15-17-8-3-4-12-20(17)26-18-9-6-10-18;/h3-5,7-8,11-13,18H,6,9-10,14-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyLAWZSBGGWFZCDS-UHFFFAOYSA-N
XLogP4.11
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 54.11
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-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216424
1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111625981
1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111625982
1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111625870
1-[(2,3-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250201
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111249198
1-[(2-cyclobutyloxyphenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111625818
1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111625944
1-[(2-cyclopentyloxyphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939122
1-cyclopentyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110989646
1-[(2-cyclopentyloxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110973174
1-[(2-cyclopentyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979644

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111625977) is 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(OC)c1)NCc1ccccc1OC1CCC1.I.
What is the InChIKey of 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is LAWZSBGGWFZCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.HI/c1-22-21(23-14-16-7-5-11-19(13-16)25-2)24-15-17-8-3-4-12-20(17)26-18-9-6-10-18;/h3-5,7-8,11-13,18H,6,9-10,14-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 481.38 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111625977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).