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

C18H31ClN4O2S — CID 111323960

IUPAC1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
SMILESCCN(CC)C(CN/C(=N/C)NCCCS(C)(=O)=O)c1ccccc1Cl
InChIInChI=1S/C18H31ClN4O2S/c1-5-23(6-2)17(15-10-7-8-11-16(15)19)14-22-18(20-3)21-12-9-13-26(4,24)25/h7-8,10-11,17H,5-6,9,12-14H2,1-4H3,(H2,20,21,22)
InChIKeyOOVJPSWTYIKVLC-UHFFFAOYSA-N
MW402.99 g/mol
LogP2.32
Rot. Bonds10

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

1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine (PubChem CID 111323960) has the molecular formula C18H31ClN4O2S and a molecular weight of 402.99 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
PubChem CID111323960
Molecular FormulaC18H31ClN4O2S
Molecular Weight402.99 g/mol
Exact Mass402.19
IUPAC Name1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
SMILESCCN(CC)C(CN/C(=N/C)NCCCS(C)(=O)=O)c1ccccc1Cl
InChIInChI=1S/C18H31ClN4O2S/c1-5-23(6-2)17(15-10-7-8-11-16(15)19)14-22-18(20-3)21-12-9-13-26(4,24)25/h7-8,10-11,17H,5-6,9,12-14H2,1-4H3,(H2,20,21,22)
InChIKeyOOVJPSWTYIKVLC-UHFFFAOYSA-N
XLogP2.32
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.99
LogP ≤ 52.32
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-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111323959
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515957
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 111324035
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-[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]-3-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-2-methylguanidine
CID 111830519
4-[[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111323961
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111323850
N-[(2R)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]butanamide
CID 34948840
2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111323953

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine (CID 111323960) is 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine is CCN(CC)C(CN/C(=N/C)NCCCS(C)(=O)=O)c1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The InChIKey is OOVJPSWTYIKVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN4O2S/c1-5-23(6-2)17(15-10-7-8-11-16(15)19)14-22-18(20-3)21-12-9-13-26(4,24)25/h7-8,10-11,17H,5-6,9,12-14H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine has a molecular weight of 402.99 g/mol, XLogP of 2.32, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 111323960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).