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

C19H33ClN4O3S — CID 111515957

IUPAC1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESCCN(CC)C(CN/C(=N/C)NCCOCCS(C)(=O)=O)c1ccccc1Cl
InChIInChI=1S/C19H33ClN4O3S/c1-5-24(6-2)18(16-9-7-8-10-17(16)20)15-23-19(21-3)22-11-12-27-13-14-28(4,25)26/h7-10,18H,5-6,11-15H2,1-4H3,(H2,21,22,23)
InChIKeyWEJVPXXUYPBVRS-UHFFFAOYSA-N
MW433.02 g/mol
LogP1.95
Rot. Bonds12

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

1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine (PubChem CID 111515957) has the molecular formula C19H33ClN4O3S and a molecular weight of 433.02 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
PubChem CID111515957
Molecular FormulaC19H33ClN4O3S
Molecular Weight433.02 g/mol
Exact Mass432.20
IUPAC Name1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESCCN(CC)C(CN/C(=N/C)NCCOCCS(C)(=O)=O)c1ccccc1Cl
InChIInChI=1S/C19H33ClN4O3S/c1-5-24(6-2)18(16-9-7-8-10-17(16)20)15-23-19(21-3)22-11-12-27-13-14-28(4,25)26/h7-10,18H,5-6,11-15H2,1-4H3,(H2,21,22,23)
InChIKeyWEJVPXXUYPBVRS-UHFFFAOYSA-N
XLogP1.95
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.02
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111323960
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111323959
1-[1-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515397
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 111324035
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111323856
N-tert-butyl-2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111323978
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111323876
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111323884
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-2-methylguanidine
CID 111830519
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111515850
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine
CID 111516261
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111323850

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The IUPAC name of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine (CID 111515957) is 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The canonical SMILES for 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine is CCN(CC)C(CN/C(=N/C)NCCOCCS(C)(=O)=O)c1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The InChIKey is WEJVPXXUYPBVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33ClN4O3S/c1-5-24(6-2)18(16-9-7-8-10-17(16)20)15-23-19(21-3)22-11-12-27-13-14-28(4,25)26/h7-10,18H,5-6,11-15H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine has a molecular weight of 433.02 g/mol, XLogP of 1.95, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine is sourced from PubChem (CID 111515957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).