1-(2,3-dihydro-1H-inden-5-yl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine

C16H26N4O2S — CID 111066403

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
SMILESCCS(=O)(=O)N(C)CCC/N=C(\N)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C16H26N4O2S/c1-3-23(21,22)20(2)11-5-10-18-16(17)19-15-9-8-13-6-4-7-14(13)12-15/h8-9,12H,3-7,10-11H2,1-2H3,(H3,17,18,19)
InChIKeyQUYMVFVZOILORB-UHFFFAOYSA-N
MW338.48 g/mol
LogP1.57
Rot. Bonds7

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine

1-(2,3-dihydro-1H-inden-5-yl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine (PubChem CID 111066403) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
PubChem CID111066403
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
SMILESCCS(=O)(=O)N(C)CCC/N=C(\N)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C16H26N4O2S/c1-3-23(21,22)20(2)11-5-10-18-16(17)19-15-9-8-13-6-4-7-14(13)12-15/h8-9,12H,3-7,10-11H2,1-2H3,(H3,17,18,19)
InChIKeyQUYMVFVZOILORB-UHFFFAOYSA-N
XLogP1.57
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,3-dihydro-1H-inden-5-yl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111085772
2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111066380
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111063702
1-(3-chloro-4-methoxyphenyl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
CID 111066425
2-(3-butoxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111025834
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[ethyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111096431
1-(2,3-dihydro-1H-inden-5-yl)-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111816505
tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylcarbamate
CID 111096152
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,5-dimethylpiperidin-1-yl)propyl]guanidine
CID 111057548
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111819792
tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111096908
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111035824

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine (CID 111066403) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine is CCS(=O)(=O)N(C)CCC/N=C(\N)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine?
The InChIKey is QUYMVFVZOILORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-3-23(21,22)20(2)11-5-10-18-16(17)19-15-9-8-13-6-4-7-14(13)12-15/h8-9,12H,3-7,10-11H2,1-2H3,(H3,17,18,19).
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine?
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine has a molecular weight of 338.48 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine is sourced from PubChem (CID 111066403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).