1-[(2,4-dimethoxyphenyl)methyl]-3-(2,2-dimethylcyclopropyl)-1,2-dimethylguanidine;hydroiodide

C17H28IN3O2 — CID 119131619

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-(2,2-dimethylcyclopropyl)-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NC1CC1(C)C)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C17H27N3O2.HI/c1-17(2)10-15(17)19-16(18-3)20(4)11-12-7-8-13(21-5)9-14(12)22-6;/h7-9,15H,10-11H2,1-6H3,(H,18,19);1H
InChIKeyDBCUOWTVUVDVIQ-UHFFFAOYSA-N
MW433.33 g/mol
LogP3.13
Rot. Bonds5

About 1-[(2,4-dimethoxyphenyl)methyl]-3-(2,2-dimethylcyclopropyl)-1,2-dimethylguanidine;hydroiodide

1-[(2,4-dimethoxyphenyl)methyl]-3-(2,2-dimethylcyclopropyl)-1,2-dimethylguanidine;hydroiodide (PubChem CID 119131619) has the molecular formula C17H28IN3O2 and a molecular weight of 433.33 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-(2,2-dimethylcyclopropyl)-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-(2,2-dimethylcyclopropyl)-1,2-dimethylguanidine;hydroiodide
PubChem CID119131619
Molecular FormulaC17H28IN3O2
Molecular Weight433.33 g/mol
Exact Mass433.12
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-(2,2-dimethylcyclopropyl)-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NC1CC1(C)C)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C17H27N3O2.HI/c1-17(2)10-15(17)19-16(18-3)20(4)11-12-7-8-13(21-5)9-14(12)22-6;/h7-9,15H,10-11H2,1-6H3,(H,18,19);1H
InChIKeyDBCUOWTVUVDVIQ-UHFFFAOYSA-N
XLogP3.13
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296350
1-[(2,4-dimethoxyphenyl)methyl]-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine;hydroiodide
CID 111296428
N-cyclohexyl-2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111297082
1-[(2,4-dimethoxyphenyl)methyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine;hydroiodide
CID 111296474
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 111296030
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296288
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111296749
1-[(2,4-dimethoxyphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine
CID 111296037
3-(3-cyclopentyloxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111296083
N-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111296586
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111297099
3-(3-butoxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111296357

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-(2,2-dimethylcyclopropyl)-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-(2,2-dimethylcyclopropyl)-1,2-dimethylguanidine;hydroiodide (CID 119131619) is 1-[(2,4-dimethoxyphenyl)methyl]-3-(2,2-dimethylcyclopropyl)-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-(2,2-dimethylcyclopropyl)-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-(2,2-dimethylcyclopropyl)-1,2-dimethylguanidine;hydroiodide is C/N=C(/NC1CC1(C)C)N(C)Cc1ccc(OC)cc1OC.I.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-(2,2-dimethylcyclopropyl)-1,2-dimethylguanidine;hydroiodide?
The InChIKey is DBCUOWTVUVDVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.HI/c1-17(2)10-15(17)19-16(18-3)20(4)11-12-7-8-13(21-5)9-14(12)22-6;/h7-9,15H,10-11H2,1-6H3,(H,18,19);1H.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-(2,2-dimethylcyclopropyl)-1,2-dimethylguanidine;hydroiodide?
1-[(2,4-dimethoxyphenyl)methyl]-3-(2,2-dimethylcyclopropyl)-1,2-dimethylguanidine;hydroiodide has a molecular weight of 433.33 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-(2,2-dimethylcyclopropyl)-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 119131619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).