2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide

C20H29IN4O3 — CID 111192179

IUPAC2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccn1)NCCc1ccc(OC)c(OC)c1OC.I
InChIInChI=1S/C20H28N4O3.HI/c1-21-20(24-14-11-16-7-5-6-12-22-16)23-13-10-15-8-9-17(25-2)19(27-4)18(15)26-3;/h5-9,12H,10-11,13-14H2,1-4H3,(H2,21,23,24);1H
InChIKeyRSURWOFGDJQWEO-UHFFFAOYSA-N
MW500.38 g/mol
LogP2.68
Rot. Bonds9

About 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide

2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111192179) has the molecular formula C20H29IN4O3 and a molecular weight of 500.38 g/mol. Its IUPAC name is 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111192179
Molecular FormulaC20H29IN4O3
Molecular Weight500.38 g/mol
Exact Mass500.13
IUPAC Name2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccn1)NCCc1ccc(OC)c(OC)c1OC.I
InChIInChI=1S/C20H28N4O3.HI/c1-21-20(24-14-11-16-7-5-6-12-22-16)23-13-10-15-8-9-17(25-2)19(27-4)18(15)26-3;/h5-9,12H,10-11,13-14H2,1-4H3,(H2,21,23,24);1H
InChIKeyRSURWOFGDJQWEO-UHFFFAOYSA-N
XLogP2.68
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.38
LogP ≤ 52.68
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

1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111191035
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111882700
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111265216
2-methyl-1-(2-phenylsulfanylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111373282
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970746
2-methyl-1-(3-methylbutyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110977133
2-methyl-1-(2-methylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111180367
2-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377291
1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194054
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
1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111762450

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 111192179) is 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1ccccn1)NCCc1ccc(OC)c(OC)c1OC.I.
What is the InChIKey of 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is RSURWOFGDJQWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.HI/c1-21-20(24-14-11-16-7-5-6-12-22-16)23-13-10-15-8-9-17(25-2)19(27-4)18(15)26-3;/h5-9,12H,10-11,13-14H2,1-4H3,(H2,21,23,24);1H.
What are the key properties of 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 500.38 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111192179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).