2-methyl-1-(5-methylhexan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide

C20H36IN3O3 — CID 111203577

IUPAC2-methyl-1-(5-methylhexan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1OC)NC(C)CCC(C)C.I
InChIInChI=1S/C20H35N3O3.HI/c1-14(2)8-9-15(3)23-20(21-4)22-13-12-16-10-11-17(24-5)19(26-7)18(16)25-6;/h10-11,14-15H,8-9,12-13H2,1-7H3,(H2,21,22,23);1H
InChIKeyLPHDHPWFCLBIIM-UHFFFAOYSA-N
MW493.43 g/mol
LogP3.86
Rot. Bonds10

About 2-methyl-1-(5-methylhexan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide

2-methyl-1-(5-methylhexan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111203577) has the molecular formula C20H36IN3O3 and a molecular weight of 493.43 g/mol. Its IUPAC name is 2-methyl-1-(5-methylhexan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(5-methylhexan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111203577
Molecular FormulaC20H36IN3O3
Molecular Weight493.43 g/mol
Exact Mass493.18
IUPAC Name2-methyl-1-(5-methylhexan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1OC)NC(C)CCC(C)C.I
InChIInChI=1S/C20H35N3O3.HI/c1-14(2)8-9-15(3)23-20(21-4)22-13-12-16-10-11-17(24-5)19(26-7)18(16)25-6;/h10-11,14-15H,8-9,12-13H2,1-7H3,(H2,21,22,23);1H
InChIKeyLPHDHPWFCLBIIM-UHFFFAOYSA-N
XLogP3.86
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 53.86
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

2-methyl-1-(3-methylbutyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110977133
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111000459
2-methyl-1-(2-methylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111180367
2-methyl-1-(4-methylpentyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111943194
2-(3-methylbutyl)-1-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111080340
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111882700
2-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377291
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111970589
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111589068
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111196482
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111610257
2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111192179

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 111203577) is 2-methyl-1-(5-methylhexan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(5-methylhexan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(5-methylhexan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(OC)c(OC)c1OC)NC(C)CCC(C)C.I.
What is the InChIKey of 2-methyl-1-(5-methylhexan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is LPHDHPWFCLBIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3.HI/c1-14(2)8-9-15(3)23-20(21-4)22-13-12-16-10-11-17(24-5)19(26-7)18(16)25-6;/h10-11,14-15H,8-9,12-13H2,1-7H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-(5-methylhexan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
2-methyl-1-(5-methylhexan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 493.43 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-methylhexan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111203577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).