1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide

C14H25IN4O2S — CID 111360894

IUPAC1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCNS(C)(=O)=O)NCc1ccccc1C.I
InChIInChI=1S/C14H24N4O2S.HI/c1-12-7-4-5-8-13(12)11-17-14(15-2)16-9-6-10-18-21(3,19)20;/h4-5,7-8,18H,6,9-11H2,1-3H3,(H2,15,16,17);1H
InChIKeyRTGPDNXPXXYXCB-UHFFFAOYSA-N
MW440.35 g/mol
LogP1.22
Rot. Bonds7

About 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide

1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111360894) has the molecular formula C14H25IN4O2S and a molecular weight of 440.35 g/mol. Its IUPAC name is 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111360894
Molecular FormulaC14H25IN4O2S
Molecular Weight440.35 g/mol
Exact Mass440.07
IUPAC Name1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCNS(C)(=O)=O)NCc1ccccc1C.I
InChIInChI=1S/C14H24N4O2S.HI/c1-12-7-4-5-8-13(12)11-17-14(15-2)16-9-6-10-18-21(3,19)20;/h4-5,7-8,18H,6,9-11H2,1-3H3,(H2,15,16,17);1H
InChIKeyRTGPDNXPXXYXCB-UHFFFAOYSA-N
XLogP1.22
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359649
2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111225502
tert-butyl N-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111358881
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360407
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111691434
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603393
1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359694
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948754
1-ethyl-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 66863219
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359573
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111559097
2-methyl-1-[(2-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111359357

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide (CID 111360894) is 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCCNS(C)(=O)=O)NCc1ccccc1C.I.
What is the InChIKey of 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is RTGPDNXPXXYXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S.HI/c1-12-7-4-5-8-13(12)11-17-14(15-2)16-9-6-10-18-21(3,19)20;/h4-5,7-8,18H,6,9-11H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 440.35 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111360894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).