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

C22H32IN3O6 — CID 111376591

IUPAC2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCN=C(NCc1cc(OC)c(OC)c(OC)c1)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C22H31N3O6.HI/c1-23-22(24-12-14-8-16(26-2)20(30-6)17(9-14)27-3)25-13-15-10-18(28-4)21(31-7)19(11-15)29-5;/h8-11H,12-13H2,1-7H3,(H2,23,24,25);1H
InChIKeyYKHBGBLRPUYHDA-UHFFFAOYSA-N
MW561.42 g/mol
LogP3.22
Rot. Bonds10

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

2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111376591) has the molecular formula C22H32IN3O6 and a molecular weight of 561.42 g/mol. Its IUPAC name is 2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111376591
Molecular FormulaC22H32IN3O6
Molecular Weight561.42 g/mol
Exact Mass561.13
IUPAC Name2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCN=C(NCc1cc(OC)c(OC)c(OC)c1)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C22H31N3O6.HI/c1-23-22(24-12-14-8-16(26-2)20(30-6)17(9-14)27-3)25-13-15-10-18(28-4)21(31-7)19(11-15)29-5;/h8-11H,12-13H2,1-7H3,(H2,23,24,25);1H
InChIKeyYKHBGBLRPUYHDA-UHFFFAOYSA-N
XLogP3.22
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-propyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111226070
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111243916
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111243917
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376658
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111131644
1-(2-ethoxyethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376633
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377393
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377664
1-(2-cyclopropylethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111604741
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377990
methyl N-[4-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111376149
N,N-dimethyl-4-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111377918

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111376591) is 2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is CN=C(NCc1cc(OC)c(OC)c(OC)c1)NCc1cc(OC)c(OC)c(OC)c1.I.
What is the InChIKey of 2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is YKHBGBLRPUYHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6.HI/c1-23-22(24-12-14-8-16(26-2)20(30-6)17(9-14)27-3)25-13-15-10-18(28-4)21(31-7)19(11-15)29-5;/h8-11H,12-13H2,1-7H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 561.42 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111376591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).