2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide

C20H33IN6O3 — CID 111792482

IUPAC2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cnn(C)c1)N(C)C)Nc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C20H32N6O3.HI/c1-8-21-20(22-12-16(25(2)3)14-11-23-26(4)13-14)24-15-9-17(27-5)19(29-7)18(10-15)28-6;/h9-11,13,16H,8,12H2,1-7H3,(H2,21,22,24);1H
InChIKeyUPEWRXXWABBCGB-UHFFFAOYSA-N
MW532.43 g/mol
LogP2.74
Rot. Bonds9

About 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide

2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111792482) has the molecular formula C20H33IN6O3 and a molecular weight of 532.43 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
PubChem CID111792482
Molecular FormulaC20H33IN6O3
Molecular Weight532.43 g/mol
Exact Mass532.17
IUPAC Name2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cnn(C)c1)N(C)C)Nc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C20H32N6O3.HI/c1-8-21-20(22-12-16(25(2)3)14-11-23-26(4)13-14)24-15-9-17(27-5)19(29-7)18(10-15)28-6;/h9-11,13,16H,8,12H2,1-7H3,(H2,21,22,24);1H
InChIKeyUPEWRXXWABBCGB-UHFFFAOYSA-N
XLogP2.74
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.43
LogP ≤ 52.74
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-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111792877
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111791279
2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111781183
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111797601
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111794891
1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine
CID 111793697
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111794892
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111795378
1-ethyl-2-[(1-methylcyclopentyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine
CID 111761201
1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine
CID 111792575
1-tert-butyl-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111815492
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111815485

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (CID 111792482) is 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is CCN/C(=N\CC(c1cnn(C)c1)N(C)C)Nc1cc(OC)c(OC)c(OC)c1.I.
What is the InChIKey of 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is UPEWRXXWABBCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O3.HI/c1-8-21-20(22-12-16(25(2)3)14-11-23-26(4)13-14)24-15-9-17(27-5)19(29-7)18(10-15)28-6;/h9-11,13,16H,8,12H2,1-7H3,(H2,21,22,24);1H.
What are the key properties of 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 532.43 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111792482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).