2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide

C23H34IN3O4 — CID 111403234

IUPAC2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCc1ccc(OC)c(OC)c1OC.I
InChIInChI=1S/C23H33N3O4.HI/c1-17(18-10-7-6-8-11-18)30-15-9-14-25-23(24-2)26-16-19-12-13-20(27-3)22(29-5)21(19)28-4;/h6-8,10-13,17H,9,14-16H2,1-5H3,(H2,24,25,26);1H
InChIKeyJNAUVIISLNLYLP-UHFFFAOYSA-N
MW543.45 g/mol
LogP4.16
Rot. Bonds11

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

2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111403234) has the molecular formula C23H34IN3O4 and a molecular weight of 543.45 g/mol. Its IUPAC name is 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111403234
Molecular FormulaC23H34IN3O4
Molecular Weight543.45 g/mol
Exact Mass543.16
IUPAC Name2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCc1ccc(OC)c(OC)c1OC.I
InChIInChI=1S/C23H33N3O4.HI/c1-17(18-10-7-6-8-11-18)30-15-9-14-25-23(24-2)26-16-19-12-13-20(27-3)22(29-5)21(19)28-4;/h6-8,10-13,17H,9,14-16H2,1-5H3,(H2,24,25,26);1H
InChIKeyJNAUVIISLNLYLP-UHFFFAOYSA-N
XLogP4.16
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.45
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-(4-methylpentyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111943194
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403241
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111152101
2-methyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111403548
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402861
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403066
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111970589
1-[(2-ethylphenyl)methyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111635723
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111248240
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 75369597

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111403234) is 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCCOC(C)c1ccccc1)NCc1ccc(OC)c(OC)c1OC.I.
What is the InChIKey of 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is JNAUVIISLNLYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4.HI/c1-17(18-10-7-6-8-11-18)30-15-9-14-25-23(24-2)26-16-19-12-13-20(27-3)22(29-5)21(19)28-4;/h6-8,10-13,17H,9,14-16H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 543.45 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111403234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).