1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C22H30ClIN4O2S — CID 111639971

IUPAC1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NCC1(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C22H29ClN4O2S.HI/c1-3-25-21(27-16-22(10-11-22)19-8-5-9-20(23)13-19)26-14-17-6-4-7-18(12-17)15-30(28,29)24-2;/h4-9,12-13,24H,3,10-11,14-16H2,1-2H3,(H2,25,26,27);1H
InChIKeyWULXBQGYQWOHSR-UHFFFAOYSA-N
MW576.93 g/mol
LogP3.79
Rot. Bonds9

About 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111639971) has the molecular formula C22H30ClIN4O2S and a molecular weight of 576.93 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111639971
Molecular FormulaC22H30ClIN4O2S
Molecular Weight576.93 g/mol
Exact Mass576.08
IUPAC Name1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NCC1(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C22H29ClN4O2S.HI/c1-3-25-21(27-16-22(10-11-22)19-8-5-9-20(23)13-19)26-14-17-6-4-7-18(12-17)15-30(28,29)24-2;/h4-9,12-13,24H,3,10-11,14-16H2,1-2H3,(H2,25,26,27);1H
InChIKeyWULXBQGYQWOHSR-UHFFFAOYSA-N
XLogP3.79
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.93
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111639722
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111638918
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111857125
1-ethyl-3-(5-methylhexyl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111579903
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111640213
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111988196
2-[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111640297
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111988197
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111876690
1-(3-ethoxypropyl)-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111222951
3-[[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111638286
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111640228

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111639971) is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NCC1(c2cccc(Cl)c2)CC1.I.
What is the InChIKey of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WULXBQGYQWOHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2S.HI/c1-3-25-21(27-16-22(10-11-22)19-8-5-9-20(23)13-19)26-14-17-6-4-7-18(12-17)15-30(28,29)24-2;/h4-9,12-13,24H,3,10-11,14-16H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 576.93 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111639971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).