1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide

C16H28IN3O2 — CID 111241340

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)N(C)CCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C16H27N3O2.HI/c1-6-10-18-16(17-2)19(3)11-9-13-7-8-14(20-4)15(12-13)21-5;/h7-8,12H,6,9-11H2,1-5H3,(H,17,18);1H
InChIKeyLFQLAUKAXRGRFP-UHFFFAOYSA-N
MW421.32 g/mol
LogP2.78
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide (PubChem CID 111241340) has the molecular formula C16H28IN3O2 and a molecular weight of 421.32 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide
PubChem CID111241340
Molecular FormulaC16H28IN3O2
Molecular Weight421.32 g/mol
Exact Mass421.12
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)N(C)CCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C16H27N3O2.HI/c1-6-10-18-16(17-2)19(3)11-9-13-7-8-14(20-4)15(12-13)21-5;/h7-8,12H,6,9-11H2,1-5H3,(H,17,18);1H
InChIKeyLFQLAUKAXRGRFP-UHFFFAOYSA-N
XLogP2.78
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 52.78
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'}

Analyze 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-pentylguanidine
CID 111241177
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine
CID 111241269
1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111160290
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111241162
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111241476
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111241822
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111241661
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111241814
4-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111240934
N-[2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111241425
3-[(5-bromothiophen-2-yl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111241217
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111241350

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide (CID 111241340) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide is CCCN/C(=N\C)N(C)CCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide?
The InChIKey is LFQLAUKAXRGRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2.HI/c1-6-10-18-16(17-2)19(3)11-9-13-7-8-14(20-4)15(12-13)21-5;/h7-8,12H,6,9-11H2,1-5H3,(H,17,18);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide has a molecular weight of 421.32 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111241340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).