1-[3-(benzenesulfonyl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide

C19H26IN3O4S — CID 111085352

IUPAC1-[3-(benzenesulfonyl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCCCS(=O)(=O)c2ccccc2)cc1OC.I
InChIInChI=1S/C19H25N3O4S.HI/c1-25-17-10-9-15(13-18(17)26-2)14-22-19(20)21-11-6-12-27(23,24)16-7-4-3-5-8-16;/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H3,20,21,22);1H
InChIKeyAKWJUKMTFFDYRH-UHFFFAOYSA-N
MW519.41 g/mol
LogP2.59
Rot. Bonds9

About 1-[3-(benzenesulfonyl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide

1-[3-(benzenesulfonyl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111085352) has the molecular formula C19H26IN3O4S and a molecular weight of 519.41 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111085352
Molecular FormulaC19H26IN3O4S
Molecular Weight519.41 g/mol
Exact Mass519.07
IUPAC Name1-[3-(benzenesulfonyl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCCCS(=O)(=O)c2ccccc2)cc1OC.I
InChIInChI=1S/C19H25N3O4S.HI/c1-25-17-10-9-15(13-18(17)26-2)14-22-19(20)21-11-6-12-27(23,24)16-7-4-3-5-8-16;/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H3,20,21,22);1H
InChIKeyAKWJUKMTFFDYRH-UHFFFAOYSA-N
XLogP2.59
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.41
LogP ≤ 52.59
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-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111046622
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(ethylsulfonylamino)propyl]guanidine
CID 111093519
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111042731
methyl 6-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111029161
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 111076263
2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methoxyphenyl)butyl]guanidine
CID 111975475
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034792
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine
CID 111812363
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 111032693
tert-butyl N-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111044730
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111030379
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111810790

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111085352) is 1-[3-(benzenesulfonyl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCCCS(=O)(=O)c2ccccc2)cc1OC.I.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is AKWJUKMTFFDYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S.HI/c1-25-17-10-9-15(13-18(17)26-2)14-22-19(20)21-11-6-12-27(23,24)16-7-4-3-5-8-16;/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide?
1-[3-(benzenesulfonyl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 519.41 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111085352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).