1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine

C15H24ClN3O3S — CID 111515440

IUPAC1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESC/N=C(\NCCOCCS(C)(=O)=O)NC(C)c1cccc(Cl)c1
InChIInChI=1S/C15H24ClN3O3S/c1-12(13-5-4-6-14(16)11-13)19-15(17-2)18-7-8-22-9-10-23(3,20)21/h4-6,11-12H,7-10H2,1-3H3,(H2,17,18,19)
InChIKeyJQBKUJMEWJNFLI-UHFFFAOYSA-N
MW361.90 g/mol
LogP1.63
Rot. Bonds8

About 1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine

1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine (PubChem CID 111515440) has the molecular formula C15H24ClN3O3S and a molecular weight of 361.90 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
PubChem CID111515440
Molecular FormulaC15H24ClN3O3S
Molecular Weight361.90 g/mol
Exact Mass361.12
IUPAC Name1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESC/N=C(\NCCOCCS(C)(=O)=O)NC(C)c1cccc(Cl)c1
InChIInChI=1S/C15H24ClN3O3S/c1-12(13-5-4-6-14(16)11-13)19-15(17-2)18-7-8-22-9-10-23(3,20)21/h4-6,11-12H,7-10H2,1-3H3,(H2,17,18,19)
InChIKeyJQBKUJMEWJNFLI-UHFFFAOYSA-N
XLogP1.63
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515124
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111515123
1-[1-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515397
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111516941
1-[1-(3,4-dipropoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111517173
1-[1-(4-ethylphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111515662
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine
CID 111516261
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 111516260
1-[1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111518321
1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111984418
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111511612
1-butan-2-yl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111492005

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine (CID 111515440) is 1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The canonical SMILES for 1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine is C/N=C(\NCCOCCS(C)(=O)=O)NC(C)c1cccc(Cl)c1.
What is the InChIKey of 1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The InChIKey is JQBKUJMEWJNFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O3S/c1-12(13-5-4-6-14(16)11-13)19-15(17-2)18-7-8-22-9-10-23(3,20)21/h4-6,11-12H,7-10H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine has a molecular weight of 361.90 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine is sourced from PubChem (CID 111515440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).