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

C17H27Cl2IN4O2S — CID 111198033

IUPAC2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC1CCN(S(C)(=O)=O)CC1.I
InChIInChI=1S/C17H26Cl2N4O2S.HI/c1-3-20-17(22-12-14-4-5-15(18)10-16(14)19)21-11-13-6-8-23(9-7-13)26(2,24)25;/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyQCGIAZMCAKVOFY-UHFFFAOYSA-N
MW549.31 g/mol
LogP3.34
Rot. Bonds6

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

2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111198033) has the molecular formula C17H27Cl2IN4O2S and a molecular weight of 549.31 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111198033
Molecular FormulaC17H27Cl2IN4O2S
Molecular Weight549.31 g/mol
Exact Mass548.03
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC1CCN(S(C)(=O)=O)CC1.I
InChIInChI=1S/C17H26Cl2N4O2S.HI/c1-3-20-17(22-12-14-4-5-15(18)10-16(14)19)21-11-13-6-8-23(9-7-13)26(2,24)25;/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyQCGIAZMCAKVOFY-UHFFFAOYSA-N
XLogP3.34
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.31
LogP ≤ 53.34
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-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111131064
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111197827
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111789215
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111890268
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
CID 111967078
2-[(2,4-dichlorophenyl)methyl]-1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111828560
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111953796
1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899487
4-[[[ethylamino-[(1-methylsulfonylpiperidin-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875449
N-[2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111197929
2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109395907
3-(2,4-dichlorophenyl)-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]propanamide
CID 71910674

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111198033) is 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC1CCN(S(C)(=O)=O)CC1.I.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is QCGIAZMCAKVOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2N4O2S.HI/c1-3-20-17(22-12-14-4-5-15(18)10-16(14)19)21-11-13-6-8-23(9-7-13)26(2,24)25;/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 549.31 g/mol, XLogP of 3.34, 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-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111198033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).