1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine

C15H23N3O3S — CID 111819792

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESCS(=O)(=O)CCOCC/N=C(\N)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C15H23N3O3S/c1-22(19,20)10-9-21-8-7-17-15(16)18-14-6-5-12-3-2-4-13(12)11-14/h5-6,11H,2-4,7-10H2,1H3,(H3,16,17,18)
InChIKeyNKGLEIPPKYRTGE-UHFFFAOYSA-N
MW325.43 g/mol
LogP0.96
Rot. Bonds7

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine

1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine (PubChem CID 111819792) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
PubChem CID111819792
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESCS(=O)(=O)CCOCC/N=C(\N)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C15H23N3O3S/c1-22(19,20)10-9-21-8-7-17-15(16)18-14-6-5-12-3-2-4-13(12)11-14/h5-6,11H,2-4,7-10H2,1H3,(H3,16,17,18)
InChIKeyNKGLEIPPKYRTGE-UHFFFAOYSA-N
XLogP0.96
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 50.96
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-(4-methylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111819796
1-(4-ethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111819779
2-[2-(cyclopropylmethoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111801942
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111035824
2-(3-butoxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111025834
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-hydroxyethoxy)propyl]guanidine
CID 110018612
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-propan-2-yloxyethyl)guanidine;hydroiodide
CID 110032707
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111063702
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfonylcyclopropyl)methyl]guanidine
CID 120662740
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111035662
2-[2-(2-methylsulfonylethoxy)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111819790
2-(2-cycloheptyloxyethyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111812567

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine (CID 111819792) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine is CS(=O)(=O)CCOCC/N=C(\N)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The InChIKey is NKGLEIPPKYRTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-22(19,20)10-9-21-8-7-17-15(16)18-14-6-5-12-3-2-4-13(12)11-14/h5-6,11H,2-4,7-10H2,1H3,(H3,16,17,18).
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine has a molecular weight of 325.43 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine is sourced from PubChem (CID 111819792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).