2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide

C15H24Cl2IN3O2S — CID 111967078

IUPAC2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC(C)(C)S(C)(=O)=O.I
InChIInChI=1S/C15H23Cl2N3O2S.HI/c1-5-18-14(20-10-15(2,3)23(4,21)22)19-9-11-6-7-12(16)8-13(11)17;/h6-8H,5,9-10H2,1-4H3,(H2,18,19,20);1H
InChIKeyDYAMQLXUWXPKAK-UHFFFAOYSA-N
MW508.25 g/mol
LogP3.49
Rot. Bonds6

About 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide

2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide (PubChem CID 111967078) has the molecular formula C15H24Cl2IN3O2S and a molecular weight of 508.25 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
PubChem CID111967078
Molecular FormulaC15H24Cl2IN3O2S
Molecular Weight508.25 g/mol
Exact Mass507.00
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC(C)(C)S(C)(=O)=O.I
InChIInChI=1S/C15H23Cl2N3O2S.HI/c1-5-18-14(20-10-15(2,3)23(4,21)22)19-9-11-6-7-12(16)8-13(11)17;/h6-8H,5,9-10H2,1-4H3,(H2,18,19,20);1H
InChIKeyDYAMQLXUWXPKAK-UHFFFAOYSA-N
XLogP3.49
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.25
LogP ≤ 53.49
H-Bond Donors ≤ 52
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

2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111198033
2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111198375
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111198270
1-[(2,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111197596
N-[2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111197929
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111197712
3-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111197863
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine
CID 111965551
2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111720294
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969467
2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111198071
2-[(4-bromo-2-chlorophenyl)methyl]-1,3-diethylguanidine
CID 110926151

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide (CID 111967078) is 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC(C)(C)S(C)(=O)=O.I.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide?
The InChIKey is DYAMQLXUWXPKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl2N3O2S.HI/c1-5-18-14(20-10-15(2,3)23(4,21)22)19-9-11-6-7-12(16)8-13(11)17;/h6-8H,5,9-10H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide?
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide has a molecular weight of 508.25 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111967078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).