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

C18H29IN6O2 — CID 111815485

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCC(c2cnn(C)c2)N(C)C)cc1OC.I
InChIInChI=1S/C18H28N6O2.HI/c1-23(2)15(14-10-22-24(3)12-14)11-21-18(19)20-9-13-6-7-16(25-4)17(8-13)26-5;/h6-8,10,12,15H,9,11H2,1-5H3,(H3,19,20,21);1H
InChIKeyAOLLMJKUHDISFC-UHFFFAOYSA-N
MW488.37 g/mol
LogP1.76
Rot. Bonds8

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

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111815485) has the molecular formula C18H29IN6O2 and a molecular weight of 488.37 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111815485
Molecular FormulaC18H29IN6O2
Molecular Weight488.37 g/mol
Exact Mass488.14
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCC(c2cnn(C)c2)N(C)C)cc1OC.I
InChIInChI=1S/C18H28N6O2.HI/c1-23(2)15(14-10-22-24(3)12-14)11-21-18(19)20-9-13-6-7-16(25-4)17(8-13)26-5;/h6-8,10,12,15H,9,11H2,1-5H3,(H3,19,20,21);1H
InChIKeyAOLLMJKUHDISFC-UHFFFAOYSA-N
XLogP1.76
TPSA89.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111815470
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]guanidine
CID 111056543
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111028931
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111098520
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-3-ethylpentyl]guanidine;hydroiodide
CID 111042917
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylbutyl)guanidine
CID 111032440
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]guanidine;hydroiodide
CID 111752515
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111027191
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111820591
2-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine
CID 111792115
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034792
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111096359

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111815485) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCC(c2cnn(C)c2)N(C)C)cc1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is AOLLMJKUHDISFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2.HI/c1-23(2)15(14-10-22-24(3)12-14)11-21-18(19)20-9-13-6-7-16(25-4)17(8-13)26-5;/h6-8,10,12,15H,9,11H2,1-5H3,(H3,19,20,21);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 488.37 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111815485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).