2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

C17H27ClN4O2S — CID 111131064

IUPAC2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H27ClN4O2S/c1-3-19-17(20-12-14-4-6-16(18)7-5-14)21-13-15-8-10-22(11-9-15)25(2,23)24/h4-7,15H,3,8-13H2,1-2H3,(H2,19,20,21)
InChIKeyHEKZHVMDXYTVEL-UHFFFAOYSA-N
MW386.95 g/mol
LogP2.07
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (PubChem CID 111131064) has the molecular formula C17H27ClN4O2S and a molecular weight of 386.95 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
PubChem CID111131064
Molecular FormulaC17H27ClN4O2S
Molecular Weight386.95 g/mol
Exact Mass386.15
IUPAC Name2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H27ClN4O2S/c1-3-19-17(20-12-14-4-6-16(18)7-5-14)21-13-15-8-10-22(11-9-15)25(2,23)24/h4-7,15H,3,8-13H2,1-2H3,(H2,19,20,21)
InChIKeyHEKZHVMDXYTVEL-UHFFFAOYSA-N
XLogP2.07
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 52.07
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'}

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Related Compounds

4-[[[ethylamino-[(1-methylsulfonylpiperidin-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875449
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111198033
1-butyl-2-[(4-methylphenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111090202
1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111868332
1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899487
2-[(4-chlorophenyl)methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111131773
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111131813
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111953796
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111182741
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110926506
2-[(4-methylphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide
CID 111090200
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111854215

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (CID 111131064) is 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(Cl)cc1)NCC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The InChIKey is HEKZHVMDXYTVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O2S/c1-3-19-17(20-12-14-4-6-16(18)7-5-14)21-13-15-8-10-22(11-9-15)25(2,23)24/h4-7,15H,3,8-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine has a molecular weight of 386.95 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111131064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).