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

C19H27N3O3S — CID 111516261

IUPAC2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine
SMILESC/N=C(\NCCOCCS(C)(=O)=O)NC(C)c1cccc2ccccc12
InChIInChI=1S/C19H27N3O3S/c1-15(17-10-6-8-16-7-4-5-9-18(16)17)22-19(20-2)21-11-12-25-13-14-26(3,23)24/h4-10,15H,11-14H2,1-3H3,(H2,20,21,22)
InChIKeyDEZPHLNWIGGNPZ-UHFFFAOYSA-N
MW377.51 g/mol
LogP2.13
Rot. Bonds8

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

2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine (PubChem CID 111516261) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine
PubChem CID111516261
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine
SMILESC/N=C(\NCCOCCS(C)(=O)=O)NC(C)c1cccc2ccccc12
InChIInChI=1S/C19H27N3O3S/c1-15(17-10-6-8-16-7-4-5-9-18(16)17)22-19(20-2)21-11-12-25-13-14-26(3,23)24/h4-10,15H,11-14H2,1-3H3,(H2,20,21,22)
InChIKeyDEZPHLNWIGGNPZ-UHFFFAOYSA-N
XLogP2.13
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.13
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

2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 111516260
1-[1-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515397
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 111516266
1-[1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111518321
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515124
1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515440
2-methyl-N-[2-[[N'-methyl-N-(1-naphthalen-1-ylethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111330326
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111515123
1-[1-(4-ethylphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111515662
1-butan-2-yl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111492005
1-[1-(3,4-dipropoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111517173
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515957

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine (CID 111516261) is 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine is C/N=C(\NCCOCCS(C)(=O)=O)NC(C)c1cccc2ccccc12.
What is the InChIKey of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine?
The InChIKey is DEZPHLNWIGGNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-15(17-10-6-8-16-7-4-5-9-18(16)17)22-19(20-2)21-11-12-25-13-14-26(3,23)24/h4-10,15H,11-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine?
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine has a molecular weight of 377.51 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine is sourced from PubChem (CID 111516261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).