1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C19H28IN3O2S — CID 111837158

IUPAC1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cccs1)NCC(C)(C)c1ccc(OC)c(OC)c1.I
InChIInChI=1S/C19H27N3O2S.HI/c1-19(2,14-8-9-16(23-4)17(11-14)24-5)13-22-18(20-3)21-12-15-7-6-10-25-15;/h6-11H,12-13H2,1-5H3,(H2,20,21,22);1H
InChIKeyLBGVALHLHZRSHC-UHFFFAOYSA-N
MW489.42 g/mol
LogP4.03
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111837158) has the molecular formula C19H28IN3O2S and a molecular weight of 489.42 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111837158
Molecular FormulaC19H28IN3O2S
Molecular Weight489.42 g/mol
Exact Mass489.09
IUPAC Name1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cccs1)NCC(C)(C)c1ccc(OC)c(OC)c1.I
InChIInChI=1S/C19H27N3O2S.HI/c1-19(2,14-8-9-16(23-4)17(11-14)24-5)13-22-18(20-3)21-12-15-7-6-10-25-15;/h6-11H,12-13H2,1-5H3,(H2,20,21,22);1H
InChIKeyLBGVALHLHZRSHC-UHFFFAOYSA-N
XLogP4.03
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 54.03
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-(3,4-dimethoxyphenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
CID 111105582
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111213089
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111202606
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111203047
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258704
2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259451
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111582377
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625647
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine
CID 111200862
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111215477
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258705
methyl 2-methoxy-5-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111259490

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111837158) is 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1cccs1)NCC(C)(C)c1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is LBGVALHLHZRSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S.HI/c1-19(2,14-8-9-16(23-4)17(11-14)24-5)13-22-18(20-3)21-12-15-7-6-10-25-15;/h6-11H,12-13H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 489.42 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111837158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).