1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine

C17H29N3O3S — CID 111515785

IUPAC1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESCCN/C(=N\CCOCCS(C)(=O)=O)NC(C)c1ccccc1C
InChIInChI=1S/C17H29N3O3S/c1-5-18-17(19-10-11-23-12-13-24(4,21)22)20-15(3)16-9-7-6-8-14(16)2/h6-9,15H,5,10-13H2,1-4H3,(H2,18,19,20)
InChIKeyMVKQZAVBQSZXJT-UHFFFAOYSA-N
MW355.50 g/mol
LogP1.67
Rot. Bonds9

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

1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine (PubChem CID 111515785) has the molecular formula C17H29N3O3S and a molecular weight of 355.50 g/mol. Its IUPAC name is 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
PubChem CID111515785
Molecular FormulaC17H29N3O3S
Molecular Weight355.50 g/mol
Exact Mass355.19
IUPAC Name1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESCCN/C(=N\CCOCCS(C)(=O)=O)NC(C)c1ccccc1C
InChIInChI=1S/C17H29N3O3S/c1-5-18-17(19-10-11-23-12-13-24(4,21)22)20-15(3)16-9-7-6-8-14(16)2/h6-9,15H,5,10-13H2,1-4H3,(H2,18,19,20)
InChIKeyMVKQZAVBQSZXJT-UHFFFAOYSA-N
XLogP1.67
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 51.67
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-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 111516266
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111514737
N-[2-[[ethylamino-[1-(2-methylphenyl)ethylamino]methylidene]amino]ethyl]-2-methylpropanamide
CID 111321960
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-octan-2-ylguanidine
CID 111512580
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111512013
1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111671446
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-prop-2-ynylguanidine
CID 136926884
1-[1-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515397
2-(2-butoxyethyl)-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950161
1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111322221
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine
CID 111516261
1-[1-(2-chlorophenyl)ethyl]-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine
CID 111980895

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine (CID 111515785) is 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine is CCN/C(=N\CCOCCS(C)(=O)=O)NC(C)c1ccccc1C.
What is the InChIKey of 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The InChIKey is MVKQZAVBQSZXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3S/c1-5-18-17(19-10-11-23-12-13-24(4,21)22)20-15(3)16-9-7-6-8-14(16)2/h6-9,15H,5,10-13H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine has a molecular weight of 355.50 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine is sourced from PubChem (CID 111515785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).