1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide

C13H22IN3O4S — CID 111067185

IUPAC1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCS(C)(=O)=O)cc1OC.I
InChIInChI=1S/C13H21N3O4S.HI/c1-19-11-6-5-10(9-12(11)20-2)16-13(14)15-7-4-8-21(3,17)18;/h5-6,9H,4,7-8H2,1-3H3,(H3,14,15,16);1H
InChIKeyCVTYUJJOVLRYAR-UHFFFAOYSA-N
MW443.31 g/mol
LogP1.48
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide

1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide (PubChem CID 111067185) has the molecular formula C13H22IN3O4S and a molecular weight of 443.31 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
PubChem CID111067185
Molecular FormulaC13H22IN3O4S
Molecular Weight443.31 g/mol
Exact Mass443.04
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCS(C)(=O)=O)cc1OC.I
InChIInChI=1S/C13H21N3O4S.HI/c1-19-11-6-5-10(9-12(11)20-2)16-13(14)15-7-4-8-21(3,17)18;/h5-6,9H,4,7-8H2,1-3H3,(H3,14,15,16);1H
InChIKeyCVTYUJJOVLRYAR-UHFFFAOYSA-N
XLogP1.48
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide
CID 110912521
propan-2-yl 4-[[amino-(3,4-dimethoxyanilino)methylidene]amino]butanoate
CID 110062014
1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine
CID 111067162
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111067181
2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111067197
1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800791
tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044711
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111810747
1-(3,4-dimethoxyphenyl)-2-[3-(dipropylamino)propyl]guanidine
CID 111077445
2-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075022
1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111803567
1-(3,4-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111091659

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide (CID 111067185) is 1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCCS(C)(=O)=O)cc1OC.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The InChIKey is CVTYUJJOVLRYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S.HI/c1-19-11-6-5-10(9-12(11)20-2)16-13(14)15-7-4-8-21(3,17)18;/h5-6,9H,4,7-8H2,1-3H3,(H3,14,15,16);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide has a molecular weight of 443.31 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111067185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).