1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C18H28IN5O2 — CID 111241350

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccnn1C)N(C)CCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C18H27N5O2.HI/c1-19-18(20-13-15-8-10-21-23(15)3)22(2)11-9-14-6-7-16(24-4)17(12-14)25-5;/h6-8,10,12H,9,11,13H2,1-5H3,(H,19,20);1H
InChIKeyZOIQQADDGKFOLS-UHFFFAOYSA-N
MW473.36 g/mol
LogP2.31
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111241350) has the molecular formula C18H28IN5O2 and a molecular weight of 473.36 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111241350
Molecular FormulaC18H28IN5O2
Molecular Weight473.36 g/mol
Exact Mass473.13
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccnn1C)N(C)CCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C18H27N5O2.HI/c1-19-18(20-13-15-8-10-21-23(15)3)22(2)11-9-14-6-7-16(24-4)17(12-14)25-5;/h6-8,10,12H,9,11,13H2,1-5H3,(H,19,20);1H
InChIKeyZOIQQADDGKFOLS-UHFFFAOYSA-N
XLogP2.31
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
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-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide
CID 111241340
3-[(5-bromothiophen-2-yl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111241217
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111241709
3-[(3-cyanophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111240938
4-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111240934
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111241831
3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111241546
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111289268
3-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111983995
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111241855
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-pentylguanidine
CID 111241177
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111241661

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111241350) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccnn1C)N(C)CCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZOIQQADDGKFOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2.HI/c1-19-18(20-13-15-8-10-21-23(15)3)22(2)11-9-14-6-7-16(24-4)17(12-14)25-5;/h6-8,10,12H,9,11,13H2,1-5H3,(H,19,20);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 473.36 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111241350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).