8-[1-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-5-hydroxy-2,4-dihydro-1H-quinolin-3-one

C25H34N2O4 — CID 69116352

IUPAC8-[1-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-5-hydroxy-2,4-dihydro-1H-quinolin-3-one
SMILESCCCCOc1ccc(CC(C)(C)NC(CO)c2ccc(O)c3c2NCC(=O)C3)cc1
InChIInChI=1S/C25H34N2O4/c1-4-5-12-31-19-8-6-17(7-9-19)14-25(2,3)27-22(16-28)20-10-11-23(30)21-13-18(29)15-26-24(20)21/h6-11,22,26-28,30H,4-5,12-16H2,1-3H3
InChIKeyWAUGZEQSQGTKHJ-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.75
Rot. Bonds10

About 8-[1-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-5-hydroxy-2,4-dihydro-1H-quinolin-3-one

8-[1-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-5-hydroxy-2,4-dihydro-1H-quinolin-3-one (PubChem CID 69116352) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is 8-[1-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-5-hydroxy-2,4-dihydro-1H-quinolin-3-one.

Molecular Properties

Compound Name8-[1-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-5-hydroxy-2,4-dihydro-1H-quinolin-3-one
PubChem CID69116352
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name8-[1-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-5-hydroxy-2,4-dihydro-1H-quinolin-3-one
SMILESCCCCOc1ccc(CC(C)(C)NC(CO)c2ccc(O)c3c2NCC(=O)C3)cc1
InChIInChI=1S/C25H34N2O4/c1-4-5-12-31-19-8-6-17(7-9-19)14-25(2,3)27-22(16-28)20-10-11-23(30)21-13-18(29)15-26-24(20)21/h6-11,22,26-28,30H,4-5,12-16H2,1-3H3
InChIKeyWAUGZEQSQGTKHJ-UHFFFAOYSA-N
XLogP3.75
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-1,3-dihydroxy-3-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-4-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]butyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
CID 69031522
2-methyl-2-[(4-pentoxyphenyl)methylamino]propan-1-ol
CID 28725557
N,2-dimethyl-1-(4-propoxyphenyl)propan-2-amine
CID 95444836
2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid
CID 108764248
(2S)-1-(4-hexoxyphenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
CID 10296289
4-[(4-heptoxyphenyl)methylamino]benzoic acid
CID 13079687
2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one
CID 59409741
4-butoxy-N-tert-butylbenzamide
CID 60643031
4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one
CID 82184881
4-butoxy-N-cyclobutylbenzamide
CID 71449411
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
N-(1-amino-2-methylpropan-2-yl)-4-pentoxybenzamide
CID 119524229

Frequently Asked Questions

What is the IUPAC name of 8-[1-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-5-hydroxy-2,4-dihydro-1H-quinolin-3-one?
The IUPAC name of 8-[1-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-5-hydroxy-2,4-dihydro-1H-quinolin-3-one (CID 69116352) is 8-[1-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-5-hydroxy-2,4-dihydro-1H-quinolin-3-one.
What is the SMILES notation for 8-[1-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-5-hydroxy-2,4-dihydro-1H-quinolin-3-one?
The canonical SMILES for 8-[1-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-5-hydroxy-2,4-dihydro-1H-quinolin-3-one is CCCCOc1ccc(CC(C)(C)NC(CO)c2ccc(O)c3c2NCC(=O)C3)cc1.
What is the InChIKey of 8-[1-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-5-hydroxy-2,4-dihydro-1H-quinolin-3-one?
The InChIKey is WAUGZEQSQGTKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-4-5-12-31-19-8-6-17(7-9-19)14-25(2,3)27-22(16-28)20-10-11-23(30)21-13-18(29)15-26-24(20)21/h6-11,22,26-28,30H,4-5,12-16H2,1-3H3.
What are the key properties of 8-[1-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-5-hydroxy-2,4-dihydro-1H-quinolin-3-one?
8-[1-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-5-hydroxy-2,4-dihydro-1H-quinolin-3-one has a molecular weight of 426.56 g/mol, XLogP of 3.75, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-5-hydroxy-2,4-dihydro-1H-quinolin-3-one is sourced from PubChem (CID 69116352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).