2-[[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-6-yl]-methylamino]ethanol

C22H28N4O2S — CID 139641288

IUPAC2-[[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-6-yl]-methylamino]ethanol
SMILESCCN1CCCc2cc(N(C)CCO)cc(CS(=O)c3nc4ccccc4[nH]3)c21
InChIInChI=1S/C22H28N4O2S/c1-3-26-10-6-7-16-13-18(25(2)11-12-27)14-17(21(16)26)15-29(28)22-23-19-8-4-5-9-20(19)24-22/h4-5,8-9,13-14,27H,3,6-7,10-12,15H2,1-2H3,(H,23,24)
InChIKeyRIYLFXXQWAJZDR-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.07
Rot. Bonds7

About 2-[[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-6-yl]-methylamino]ethanol

2-[[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-6-yl]-methylamino]ethanol (PubChem CID 139641288) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-6-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-6-yl]-methylamino]ethanol
PubChem CID139641288
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name2-[[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-6-yl]-methylamino]ethanol
SMILESCCN1CCCc2cc(N(C)CCO)cc(CS(=O)c3nc4ccccc4[nH]3)c21
InChIInChI=1S/C22H28N4O2S/c1-3-26-10-6-7-16-13-18(25(2)11-12-27)14-17(21(16)26)15-29(28)22-23-19-8-4-5-9-20(19)24-22/h4-5,8-9,13-14,27H,3,6-7,10-12,15H2,1-2H3,(H,23,24)
InChIKeyRIYLFXXQWAJZDR-UHFFFAOYSA-N
XLogP3.07
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-6-yl]-methylamino]ethanol with MolForge

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Related Compounds

8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-benzyl-3,4-dihydro-2H-quinoline
CID 15053225
N-[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylacetamide
CID 15053293
8'-(1H-benzimidazol-2-ylsulfinylmethyl)-1'-ethylspiro[1,3-dioxolane-2,4'-2,3-dihydroquinoline]
CID 14685800
8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-methyl-2,3-dihydroquinolin-4-one
CID 15053271
2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole
CID 67700268
8-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-1-prop-2-enyl-3,4-dihydro-2H-quinoline
CID 15053218
2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline
CID 14064700
8-(1H-benzimidazol-2-ylsulfinylmethyl)-1,4-dimethyl-3,4-dihydro-2H-quinoline
CID 15053227
2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methylaniline
CID 14064701
2-[4-(1H-benzimidazol-2-yl)-N-methylanilino]ethanol
CID 139235304
2-(1,3-benzodioxol-5-ylmethylsulfinyl)-1H-benzimidazole;molecular hydrogen
CID 156880611
phenyl-[2-[(2-piperidin-1-ylphenyl)methylsulfinyl]-3H-benzimidazol-5-yl]methanone
CID 54252505

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-6-yl]-methylamino]ethanol?
The IUPAC name of 2-[[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-6-yl]-methylamino]ethanol (CID 139641288) is 2-[[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-6-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-6-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-6-yl]-methylamino]ethanol is CCN1CCCc2cc(N(C)CCO)cc(CS(=O)c3nc4ccccc4[nH]3)c21.
What is the InChIKey of 2-[[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-6-yl]-methylamino]ethanol?
The InChIKey is RIYLFXXQWAJZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-3-26-10-6-7-16-13-18(25(2)11-12-27)14-17(21(16)26)15-29(28)22-23-19-8-4-5-9-20(19)24-22/h4-5,8-9,13-14,27H,3,6-7,10-12,15H2,1-2H3,(H,23,24).
What are the key properties of 2-[[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-6-yl]-methylamino]ethanol?
2-[[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-6-yl]-methylamino]ethanol has a molecular weight of 412.56 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-6-yl]-methylamino]ethanol is sourced from PubChem (CID 139641288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).