1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide

C16H28IN3O3S — CID 111275200

IUPAC1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCOc1ccc(CN(C)/C(=N/C)NCCCS(C)(=O)=O)cc1.I
InChIInChI=1S/C16H27N3O3S.HI/c1-5-22-15-9-7-14(8-10-15)13-19(3)16(17-2)18-11-6-12-23(4,20)21;/h7-10H,5-6,11-13H2,1-4H3,(H,17,18);1H
InChIKeyCKZIHCMFSASZOW-UHFFFAOYSA-N
MW469.39 g/mol
LogP2.15
Rot. Bonds8

About 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide

1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide (PubChem CID 111275200) has the molecular formula C16H28IN3O3S and a molecular weight of 469.39 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
PubChem CID111275200
Molecular FormulaC16H28IN3O3S
Molecular Weight469.39 g/mol
Exact Mass469.09
IUPAC Name1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCOc1ccc(CN(C)/C(=N/C)NCCCS(C)(=O)=O)cc1.I
InChIInChI=1S/C16H27N3O3S.HI/c1-5-22-15-9-7-14(8-10-15)13-19(3)16(17-2)18-11-6-12-23(4,20)21;/h7-10H,5-6,11-13H2,1-4H3,(H,17,18);1H
InChIKeyCKZIHCMFSASZOW-UHFFFAOYSA-N
XLogP2.15
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111514016
3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111275472
3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111275473
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111289462
1-benzyl-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951477
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111293139
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111307350
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111275154
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine
CID 111275155
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111283136
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111275216
3-(2-butoxyethyl)-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111275065

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide (CID 111275200) is 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide is CCOc1ccc(CN(C)/C(=N/C)NCCCS(C)(=O)=O)cc1.I.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The InChIKey is CKZIHCMFSASZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S.HI/c1-5-22-15-9-7-14(8-10-15)13-19(3)16(17-2)18-11-6-12-23(4,20)21;/h7-10H,5-6,11-13H2,1-4H3,(H,17,18);1H.
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide has a molecular weight of 469.39 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111275200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).