1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide

C16H25Cl2IN4O3S — CID 111306192

IUPAC1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)N1CCOCC1)N(C)Cc1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C16H24Cl2N4O3S.HI/c1-19-16(21(2)12-13-3-4-14(17)15(18)11-13)20-5-10-26(23,24)22-6-8-25-9-7-22;/h3-4,11H,5-10,12H2,1-2H3,(H,19,20);1H
InChIKeyJTMJJNWGCCLPMM-UHFFFAOYSA-N
MW551.28 g/mol
LogP2.28
Rot. Bonds6

About 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide

1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111306192) has the molecular formula C16H25Cl2IN4O3S and a molecular weight of 551.28 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
PubChem CID111306192
Molecular FormulaC16H25Cl2IN4O3S
Molecular Weight551.28 g/mol
Exact Mass550.01
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)N1CCOCC1)N(C)Cc1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C16H24Cl2N4O3S.HI/c1-19-16(21(2)12-13-3-4-14(17)15(18)11-13)20-5-10-26(23,24)22-6-8-25-9-7-22;/h3-4,11H,5-10,12H2,1-2H3,(H,19,20);1H
InChIKeyJTMJJNWGCCLPMM-UHFFFAOYSA-N
XLogP2.28
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111306184
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111283136
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111306418
1-[(3,4-dichlorophenyl)methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 111306199
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111306439
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111306314
1-[(3,4-dichlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 119132055
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111306394
1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110950925
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine
CID 111306025
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111306058
1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine
CID 111305247

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide (CID 111306192) is 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide is C/N=C(\NCCS(=O)(=O)N1CCOCC1)N(C)Cc1ccc(Cl)c(Cl)c1.I.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is JTMJJNWGCCLPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Cl2N4O3S.HI/c1-19-16(21(2)12-13-3-4-14(17)15(18)11-13)20-5-10-26(23,24)22-6-8-25-9-7-22;/h3-4,11H,5-10,12H2,1-2H3,(H,19,20);1H.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 551.28 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111306192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).