5-[(2R)-1-[2-(4-methylphenyl)ethylamino]propan-2-yl]-8-phenylmethoxy-1H-quinolin-2-one

C28H30N2O2 — CID 143017414

IUPAC5-[(2R)-1-[2-(4-methylphenyl)ethylamino]propan-2-yl]-8-phenylmethoxy-1H-quinolin-2-one
SMILESCc1ccc(CCNC[C@H](C)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)cc1
InChIInChI=1S/C28H30N2O2/c1-20-8-10-22(11-9-20)16-17-29-18-21(2)24-12-14-26(28-25(24)13-15-27(31)30-28)32-19-23-6-4-3-5-7-23/h3-15,21,29H,16-19H2,1-2H3,(H,30,31)/t21-/m0/s1
InChIKeyMBIQWLDXBIIGFJ-NRFANRHFSA-N
MW426.56 g/mol
LogP5.35
Rot. Bonds9

About 5-[(2R)-1-[2-(4-methylphenyl)ethylamino]propan-2-yl]-8-phenylmethoxy-1H-quinolin-2-one

5-[(2R)-1-[2-(4-methylphenyl)ethylamino]propan-2-yl]-8-phenylmethoxy-1H-quinolin-2-one (PubChem CID 143017414) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 5-[(2R)-1-[2-(4-methylphenyl)ethylamino]propan-2-yl]-8-phenylmethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[(2R)-1-[2-(4-methylphenyl)ethylamino]propan-2-yl]-8-phenylmethoxy-1H-quinolin-2-one
PubChem CID143017414
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name5-[(2R)-1-[2-(4-methylphenyl)ethylamino]propan-2-yl]-8-phenylmethoxy-1H-quinolin-2-one
SMILESCc1ccc(CCNC[C@H](C)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)cc1
InChIInChI=1S/C28H30N2O2/c1-20-8-10-22(11-9-20)16-17-29-18-21(2)24-12-14-26(28-25(24)13-15-27(31)30-28)32-19-23-6-4-3-5-7-23/h3-15,21,29H,16-19H2,1-2H3,(H,30,31)/t21-/m0/s1
InChIKeyMBIQWLDXBIIGFJ-NRFANRHFSA-N
XLogP5.35
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(2R)-1-aminopropan-2-yl]-8-phenylmethoxy-1H-quinolin-2-one
CID 164875331
5-[(1R)-2-[2-[4-[4-(2-aminoethyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 66796190
1-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(3-phenylpropyl)urea
CID 66941449
5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethylamino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 68545832
1-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(2-phenylethyl)urea
CID 91481153
4-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]benzonitrile
CID 69091787
1-benzyl-3-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]urea
CID 91610204
5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride
CID 69288614
5-[(1R)-2-[2-[3-(2-adamantylmethoxy)phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 67520437
5-hydroxy-8-phenylmethoxy-1H-quinolin-2-one
CID 10400769
8-hydroxy-5-[(1R)-1-hydroxy-2-(2-phenylethylamino)ethyl]-1H-quinolin-2-one
CID 140957131
5-[(1R)-2-[[2-[2-(4-aminophenyl)ethyl]phenyl]methylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 150786194

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-[2-(4-methylphenyl)ethylamino]propan-2-yl]-8-phenylmethoxy-1H-quinolin-2-one?
The IUPAC name of 5-[(2R)-1-[2-(4-methylphenyl)ethylamino]propan-2-yl]-8-phenylmethoxy-1H-quinolin-2-one (CID 143017414) is 5-[(2R)-1-[2-(4-methylphenyl)ethylamino]propan-2-yl]-8-phenylmethoxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[(2R)-1-[2-(4-methylphenyl)ethylamino]propan-2-yl]-8-phenylmethoxy-1H-quinolin-2-one?
The canonical SMILES for 5-[(2R)-1-[2-(4-methylphenyl)ethylamino]propan-2-yl]-8-phenylmethoxy-1H-quinolin-2-one is Cc1ccc(CCNC[C@H](C)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)cc1.
What is the InChIKey of 5-[(2R)-1-[2-(4-methylphenyl)ethylamino]propan-2-yl]-8-phenylmethoxy-1H-quinolin-2-one?
The InChIKey is MBIQWLDXBIIGFJ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-20-8-10-22(11-9-20)16-17-29-18-21(2)24-12-14-26(28-25(24)13-15-27(31)30-28)32-19-23-6-4-3-5-7-23/h3-15,21,29H,16-19H2,1-2H3,(H,30,31)/t21-/m0/s1.
What are the key properties of 5-[(2R)-1-[2-(4-methylphenyl)ethylamino]propan-2-yl]-8-phenylmethoxy-1H-quinolin-2-one?
5-[(2R)-1-[2-(4-methylphenyl)ethylamino]propan-2-yl]-8-phenylmethoxy-1H-quinolin-2-one has a molecular weight of 426.56 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-1-[2-(4-methylphenyl)ethylamino]propan-2-yl]-8-phenylmethoxy-1H-quinolin-2-one is sourced from PubChem (CID 143017414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).