1-(3-cyclohexyloxypropyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C21H36IN3O3 — CID 111215012

IUPAC1-(3-cyclohexyloxypropyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOC1CCCCC1)NCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C21H35N3O3.HI/c1-22-21(23-13-7-15-27-18-8-5-4-6-9-18)24-14-12-17-10-11-19(25-2)20(16-17)26-3;/h10-11,16,18H,4-9,12-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyYDKSNQMWUQFZAP-UHFFFAOYSA-N
MW505.44 g/mol
LogP3.77
Rot. Bonds10

About 1-(3-cyclohexyloxypropyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

1-(3-cyclohexyloxypropyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111215012) has the molecular formula C21H36IN3O3 and a molecular weight of 505.44 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111215012
Molecular FormulaC21H36IN3O3
Molecular Weight505.44 g/mol
Exact Mass505.18
IUPAC Name1-(3-cyclohexyloxypropyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOC1CCCCC1)NCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C21H35N3O3.HI/c1-22-21(23-13-7-15-27-18-8-5-4-6-9-18)24-14-12-17-10-11-19(25-2)20(16-17)26-3;/h10-11,16,18H,4-9,12-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyYDKSNQMWUQFZAP-UHFFFAOYSA-N
XLogP3.77
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.44
LogP ≤ 53.77
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-(3-cyclohexyloxypropyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine
CID 111787033
1-(3-cyclohexyloxypropyl)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine
CID 111396917
1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111134639
1-(3-cyclopentyloxypropyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340712
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111213255
1-(3-cyclohexyloxypropyl)-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine
CID 111562992
1-cyclohexyl-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 110957507
methyl 5-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111397081
1-(2-cyclopropylethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111604646
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214091
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111213284
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111213592

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111215012) is 1-(3-cyclohexyloxypropyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOC1CCCCC1)NCCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is YDKSNQMWUQFZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3.HI/c1-22-21(23-13-7-15-27-18-8-5-4-6-9-18)24-14-12-17-10-11-19(25-2)20(16-17)26-3;/h10-11,16,18H,4-9,12-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-(3-cyclohexyloxypropyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-(3-cyclohexyloxypropyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 505.44 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111215012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).