1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

C23H35IN4O2S — CID 111613067

IUPAC1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN(CC)Cc1ccccc1CN/C(=N\C)NCCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C23H34N4O2S.HI/c1-5-27(6-2)18-21-10-8-7-9-20(21)17-26-23(24-3)25-16-15-19-11-13-22(14-12-19)30(4,28)29;/h7-14H,5-6,15-18H2,1-4H3,(H2,24,25,26);1H
InChIKeyXVDVHTLPIZVGAK-UHFFFAOYSA-N
MW558.53 g/mol
LogP3.46
Rot. Bonds10

About 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111613067) has the molecular formula C23H35IN4O2S and a molecular weight of 558.53 g/mol. Its IUPAC name is 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111613067
Molecular FormulaC23H35IN4O2S
Molecular Weight558.53 g/mol
Exact Mass558.15
IUPAC Name1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN(CC)Cc1ccccc1CN/C(=N\C)NCCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C23H34N4O2S.HI/c1-5-27(6-2)18-21-10-8-7-9-20(21)17-26-23(24-3)25-16-15-19-11-13-22(14-12-19)30(4,28)29;/h7-14H,5-6,15-18H2,1-4H3,(H2,24,25,26);1H
InChIKeyXVDVHTLPIZVGAK-UHFFFAOYSA-N
XLogP3.46
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.53
LogP ≤ 53.46
H-Bond Donors ≤ 52
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

1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227870
1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613646
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613577
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863549
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111613464
1-butyl-3-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine
CID 111152100
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine
CID 111613870
2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614536
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111892084
N-benzyl-N-ethyl-2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]acetamide
CID 111613485
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614872
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(4-phenoxyphenyl)methyl]guanidine
CID 111614883

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (CID 111613067) is 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is CCN(CC)Cc1ccccc1CN/C(=N\C)NCCc1ccc(S(C)(=O)=O)cc1.I.
What is the InChIKey of 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is XVDVHTLPIZVGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2S.HI/c1-5-27(6-2)18-21-10-8-7-9-20(21)17-26-23(24-3)25-16-15-19-11-13-22(14-12-19)30(4,28)29;/h7-14H,5-6,15-18H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 558.53 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111613067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).