1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide

C20H36IN3O4 — CID 111718337

IUPAC1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCc1ccc(OC)c(OC)c1OC)C(C)C.I
InChIInChI=1S/C20H35N3O4.HI/c1-8-27-16(14(2)3)11-12-22-20(21-4)23-13-15-9-10-17(24-5)19(26-7)18(15)25-6;/h9-10,14,16H,8,11-13H2,1-7H3,(H2,21,22,23);1H
InChIKeyAOVFJCGSUZTGAM-UHFFFAOYSA-N
MW509.43 g/mol
LogP3.45
Rot. Bonds11

About 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111718337) has the molecular formula C20H36IN3O4 and a molecular weight of 509.43 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111718337
Molecular FormulaC20H36IN3O4
Molecular Weight509.43 g/mol
Exact Mass509.18
IUPAC Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCc1ccc(OC)c(OC)c1OC)C(C)C.I
InChIInChI=1S/C20H35N3O4.HI/c1-8-27-16(14(2)3)11-12-22-20(21-4)23-13-15-9-10-17(24-5)19(26-7)18(15)25-6;/h9-10,14,16H,8,11-13H2,1-7H3,(H2,21,22,23);1H
InChIKeyAOVFJCGSUZTGAM-UHFFFAOYSA-N
XLogP3.45
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-methylpentyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111943194
1-(3-ethoxy-4-methylpentyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111717230
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111970589
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111248240
1-[(2-ethylphenyl)methyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111635723
2-methyl-1-(3-methylbutyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110977133
1-[(4-chlorophenyl)methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717527
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111403234
methyl 4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111718291
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111718715
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111718709
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111718329

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111718337) is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCOC(CCN/C(=N\C)NCc1ccc(OC)c(OC)c1OC)C(C)C.I.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is AOVFJCGSUZTGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O4.HI/c1-8-27-16(14(2)3)11-12-22-20(21-4)23-13-15-9-10-17(24-5)19(26-7)18(15)25-6;/h9-10,14,16H,8,11-13H2,1-7H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 509.43 g/mol, XLogP of 3.45, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111718337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).