6-[(2S)-3-[(3-ethoxyphenyl)methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride

C21H25ClN2O4 — CID 18647172

IUPAC6-[(2S)-3-[(3-ethoxyphenyl)methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride
SMILESCCOc1cccc(CNC[C@H](O)COc2ccc3[nH]c(=O)ccc3c2)c1.Cl
InChIInChI=1S/C21H24N2O4.ClH/c1-2-26-18-5-3-4-15(10-18)12-22-13-17(24)14-27-19-7-8-20-16(11-19)6-9-21(25)23-20;/h3-11,17,22,24H,2,12-14H2,1H3,(H,23,25);1H/t17-;/m0./s1
InChIKeyNKHHWSBZVKZZAR-LMOVPXPDSA-N
MW404.89 g/mol
LogP2.88
Rot. Bonds9

About 6-[(2S)-3-[(3-ethoxyphenyl)methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride

6-[(2S)-3-[(3-ethoxyphenyl)methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride (PubChem CID 18647172) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is 6-[(2S)-3-[(3-ethoxyphenyl)methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride.

Molecular Properties

Compound Name6-[(2S)-3-[(3-ethoxyphenyl)methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride
PubChem CID18647172
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name6-[(2S)-3-[(3-ethoxyphenyl)methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride
SMILESCCOc1cccc(CNC[C@H](O)COc2ccc3[nH]c(=O)ccc3c2)c1.Cl
InChIInChI=1S/C21H24N2O4.ClH/c1-2-26-18-5-3-4-15(10-18)12-22-13-17(24)14-27-19-7-8-20-16(11-19)6-9-21(25)23-20;/h3-11,17,22,24H,2,12-14H2,1H3,(H,23,25);1H/t17-;/m0./s1
InChIKeyNKHHWSBZVKZZAR-LMOVPXPDSA-N
XLogP2.88
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-hydroxy-3-(thiophen-2-ylmethylamino)propoxy]-1H-quinolin-2-one
CID 10019540
1-[(3-ethoxyphenyl)methylamino]butan-2-ol
CID 60884367
1-[(3-ethoxyphenyl)methylamino]-3-propan-2-yloxypropan-2-ol
CID 54937824
6-[3-[benzyl(ethyl)amino]-2-hydroxypropoxy]-1H-quinolin-2-one
CID 10316012
3-[(3-ethoxyphenyl)methylamino]-1,1-difluoropropan-2-ol
CID 103731605
6-[3-(N-ethylanilino)-2-hydroxypropoxy]-1H-quinolin-2-one
CID 15157779
1-(3-ethoxyphenoxy)-3-(ethylamino)propan-2-ol
CID 62338062
1-(4-fluorophenoxy)-3-[(3-methylphenyl)methylamino]propan-2-ol
CID 60729279
6-[2-hydroxy-3-[methyl(pyridin-2-yl)amino]propoxy]-1H-quinolin-2-one
CID 15157871
1-ethoxy-3-[3-(ethylaminomethyl)phenoxy]propan-2-ol
CID 63933123
ethyl 3-methyl-4-[(2-oxo-1H-quinolin-6-yl)oxy]butanoate
CID 20563580
7-ethoxy-1H-quinolin-2-one
CID 123474288

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-3-[(3-ethoxyphenyl)methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride?
The IUPAC name of 6-[(2S)-3-[(3-ethoxyphenyl)methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride (CID 18647172) is 6-[(2S)-3-[(3-ethoxyphenyl)methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride.
What is the SMILES notation for 6-[(2S)-3-[(3-ethoxyphenyl)methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride?
The canonical SMILES for 6-[(2S)-3-[(3-ethoxyphenyl)methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride is CCOc1cccc(CNC[C@H](O)COc2ccc3[nH]c(=O)ccc3c2)c1.Cl.
What is the InChIKey of 6-[(2S)-3-[(3-ethoxyphenyl)methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride?
The InChIKey is NKHHWSBZVKZZAR-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H24N2O4.ClH/c1-2-26-18-5-3-4-15(10-18)12-22-13-17(24)14-27-19-7-8-20-16(11-19)6-9-21(25)23-20;/h3-11,17,22,24H,2,12-14H2,1H3,(H,23,25);1H/t17-;/m0./s1.
What are the key properties of 6-[(2S)-3-[(3-ethoxyphenyl)methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride?
6-[(2S)-3-[(3-ethoxyphenyl)methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride has a molecular weight of 404.89 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-3-[(3-ethoxyphenyl)methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 18647172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).