1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide

C18H27IN4O2 — CID 86778779

IUPAC1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccn1C)NC(C)c1cc(OC)ccc1OC.I
InChIInChI=1S/C18H26N4O2.HI/c1-13(16-11-15(23-4)8-9-17(16)24-5)21-18(19-2)20-12-14-7-6-10-22(14)3;/h6-11,13H,12H2,1-5H3,(H2,19,20,21);1H
InChIKeyGFWNUTTVDYVUPI-UHFFFAOYSA-N
MW458.34 g/mol
LogP3.09
Rot. Bonds6

About 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide

1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 86778779) has the molecular formula C18H27IN4O2 and a molecular weight of 458.34 g/mol. Its IUPAC name is 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide
PubChem CID86778779
Molecular FormulaC18H27IN4O2
Molecular Weight458.34 g/mol
Exact Mass458.12
IUPAC Name1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccn1C)NC(C)c1cc(OC)ccc1OC.I
InChIInChI=1S/C18H26N4O2.HI/c1-13(16-11-15(23-4)8-9-17(16)24-5)21-18(19-2)20-12-14-7-6-10-22(14)3;/h6-11,13H,12H2,1-5H3,(H2,19,20,21);1H
InChIKeyGFWNUTTVDYVUPI-UHFFFAOYSA-N
XLogP3.09
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 53.09
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-(2,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 62130800
2-[3-[[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111984937
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111378388
1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 75371872
1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-[1-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 119131733
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111378341
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111378342
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111378326
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[1-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 119131741
(1S)-1-(2,5-dimethoxyphenyl)-N-methylethanamine
CID 40516621
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111984948
1-(2,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]methanamine
CID 55191272

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide (CID 86778779) is 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cccn1C)NC(C)c1cc(OC)ccc1OC.I.
What is the InChIKey of 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is GFWNUTTVDYVUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.HI/c1-13(16-11-15(23-4)8-9-17(16)24-5)21-18(19-2)20-12-14-7-6-10-22(14)3;/h6-11,13H,12H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide?
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 458.34 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 86778779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).