3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C21H30IN3O3S — CID 111275472

IUPAC3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCOc1ccc(CN(C)/C(=N/C)NCCCS(=O)(=O)c2ccccc2)cc1.I
InChIInChI=1S/C21H29N3O3S.HI/c1-4-27-19-13-11-18(12-14-19)17-24(3)21(22-2)23-15-8-16-28(25,26)20-9-6-5-7-10-20;/h5-7,9-14H,4,8,15-17H2,1-3H3,(H,22,23);1H
InChIKeyAZXMRCKJLYMHKQ-UHFFFAOYSA-N
MW531.46 g/mol
LogP3.57
Rot. Bonds9

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

3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111275472) has the molecular formula C21H30IN3O3S and a molecular weight of 531.46 g/mol. Its IUPAC name is 3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111275472
Molecular FormulaC21H30IN3O3S
Molecular Weight531.46 g/mol
Exact Mass531.11
IUPAC Name3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCOc1ccc(CN(C)/C(=N/C)NCCCS(=O)(=O)c2ccccc2)cc1.I
InChIInChI=1S/C21H29N3O3S.HI/c1-4-27-19-13-11-18(12-14-19)17-24(3)21(22-2)23-15-8-16-28(25,26)20-9-6-5-7-10-20;/h5-7,9-14H,4,8,15-17H2,1-3H3,(H,22,23);1H
InChIKeyAZXMRCKJLYMHKQ-UHFFFAOYSA-N
XLogP3.57
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.46
LogP ≤ 53.57
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

3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111275473
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111275200
3-[3-(benzenesulfonyl)propyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288558
3-[3-(benzenesulfonyl)propyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111297210
3-[3-(benzenesulfonyl)propyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111276242
1-benzyl-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951477
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111275216
3-[2-(benzenesulfonyl)ethyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299600
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111514016
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111274756
3-(3-benzylsulfonylpropyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine
CID 111283291
1-benzyl-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine;hydroiodide
CID 110951673

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111275472) is 3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is CCOc1ccc(CN(C)/C(=N/C)NCCCS(=O)(=O)c2ccccc2)cc1.I.
What is the InChIKey of 3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is AZXMRCKJLYMHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S.HI/c1-4-27-19-13-11-18(12-14-19)17-24(3)21(22-2)23-15-8-16-28(25,26)20-9-6-5-7-10-20;/h5-7,9-14H,4,8,15-17H2,1-3H3,(H,22,23);1H.
What are the key properties of 3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 531.46 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111275472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).