1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C22H30IN3O3 — CID 111625981

IUPAC1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1)NCc1ccccc1OC1CCC1.I
InChIInChI=1S/C22H29N3O3.HI/c1-23-22(24-14-16-11-12-20(26-2)21(13-16)27-3)25-15-17-7-4-5-10-19(17)28-18-8-6-9-18;/h4-5,7,10-13,18H,6,8-9,14-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyBGYADVURNRRXPJ-UHFFFAOYSA-N
MW511.40 g/mol
LogP4.12
Rot. Bonds8

About 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111625981) has the molecular formula C22H30IN3O3 and a molecular weight of 511.40 g/mol. Its IUPAC name is 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111625981
Molecular FormulaC22H30IN3O3
Molecular Weight511.40 g/mol
Exact Mass511.13
IUPAC Name1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1)NCc1ccccc1OC1CCC1.I
InChIInChI=1S/C22H29N3O3.HI/c1-23-22(24-14-16-11-12-20(26-2)21(13-16)27-3)25-15-17-7-4-5-10-19(17)28-18-8-6-9-18;/h4-5,7,10-13,18H,6,8-9,14-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyBGYADVURNRRXPJ-UHFFFAOYSA-N
XLogP4.12
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.40
LogP ≤ 54.12
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

1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111625982
1-[(2-cyclobutyloxyphenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111625818
1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111625977
1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111625870
1-cyclopentyl-3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110992276
1-[(2-cyclopentyloxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111049398
1-[(2-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111175564
1-cyclopentyl-3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methylguanidine
CID 110992277
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881593
1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110982611
1-[(3-methoxy-4-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215830
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556864

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111625981) is 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(OC)c(OC)c1)NCc1ccccc1OC1CCC1.I.
What is the InChIKey of 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is BGYADVURNRRXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3.HI/c1-23-22(24-14-16-11-12-20(26-2)21(13-16)27-3)25-15-17-7-4-5-10-19(17)28-18-8-6-9-18;/h4-5,7,10-13,18H,6,8-9,14-15H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 511.40 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111625981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).