1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide

C21H36IN3O3S — CID 111768078

IUPAC1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCCS(=O)(=O)c1ccc(C(C)(C)C)cc1.I
InChIInChI=1S/C21H35N3O3S.HI/c1-21(2,3)18-8-10-19(11-9-18)28(25,26)15-13-24-20(22-4)23-12-5-14-27-16-17-6-7-17;/h8-11,17H,5-7,12-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyDYKOLACOASNGBK-UHFFFAOYSA-N
MW537.51 g/mol
LogP3.36
Rot. Bonds10

About 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide

1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111768078) has the molecular formula C21H36IN3O3S and a molecular weight of 537.51 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111768078
Molecular FormulaC21H36IN3O3S
Molecular Weight537.51 g/mol
Exact Mass537.15
IUPAC Name1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCCS(=O)(=O)c1ccc(C(C)(C)C)cc1.I
InChIInChI=1S/C21H35N3O3S.HI/c1-21(2,3)18-8-10-19(11-9-18)28(25,26)15-13-24-20(22-4)23-12-5-14-27-16-17-6-7-17;/h8-11,17H,5-7,12-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyDYKOLACOASNGBK-UHFFFAOYSA-N
XLogP3.36
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
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-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643711
1-[3-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644017
1-[3-(cyclopropylmethoxy)propyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide
CID 111635058
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine
CID 111768061
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391989
1-tert-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 110966907
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800
1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111763332
1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide
CID 111391874
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111390854
1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111760258

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111768078) is 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCC1CC1)NCCS(=O)(=O)c1ccc(C(C)(C)C)cc1.I.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is DYKOLACOASNGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3S.HI/c1-21(2,3)18-8-10-19(11-9-18)28(25,26)15-13-24-20(22-4)23-12-5-14-27-16-17-6-7-17;/h8-11,17H,5-7,12-16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide?
1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 537.51 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111768078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).