N-[(3-bromophenyl)methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide

C20H21BrN2O3 — CID 55596350

IUPACN-[(3-bromophenyl)methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
SMILESO=C(CCCOc1ccc2c(c1)CCC(=O)N2)NCc1cccc(Br)c1
InChIInChI=1S/C20H21BrN2O3/c21-16-4-1-3-14(11-16)13-22-19(24)5-2-10-26-17-7-8-18-15(12-17)6-9-20(25)23-18/h1,3-4,7-8,11-12H,2,5-6,9-10,13H2,(H,22,24)(H,23,25)
InChIKeyPXPQBWSIMZZFPT-UHFFFAOYSA-N
MW417.30 g/mol
LogP3.81
Rot. Bonds7

About N-[(3-bromophenyl)methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide

N-[(3-bromophenyl)methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide (PubChem CID 55596350) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
PubChem CID55596350
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC NameN-[(3-bromophenyl)methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
SMILESO=C(CCCOc1ccc2c(c1)CCC(=O)N2)NCc1cccc(Br)c1
InChIInChI=1S/C20H21BrN2O3/c21-16-4-1-3-14(11-16)13-22-19(24)5-2-10-26-17-7-8-18-15(12-17)6-9-20(25)23-18/h1,3-4,7-8,11-12H,2,5-6,9-10,13H2,(H,22,24)(H,23,25)
InChIKeyPXPQBWSIMZZFPT-UHFFFAOYSA-N
XLogP3.81
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.81
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

4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[(3-phenoxyphenyl)methyl]butanamide
CID 55688683
N-hydroxy-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 86580849
4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
CID 55972180
methyl N-[4-[[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]methyl]phenyl]carbamate
CID 55963525
N-[2-(methylamino)ethyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide;hydrochloride
CID 119501892
N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 55780980
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 55971867
5-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]pentanehydrazide
CID 63576665
2-methyl-5-[[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]methyl]furan-3-carboxylic acid
CID 119226895
methyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
CID 13109798
N-[2-(diethylamino)-3-phenylpropyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 55932562
4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-(pyrrolidin-2-ylmethyl)butanamide
CID 119512002

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide (CID 55596350) is N-[(3-bromophenyl)methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide is O=C(CCCOc1ccc2c(c1)CCC(=O)N2)NCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide?
The InChIKey is PXPQBWSIMZZFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c21-16-4-1-3-14(11-16)13-22-19(24)5-2-10-26-17-7-8-18-15(12-17)6-9-20(25)23-18/h1,3-4,7-8,11-12H,2,5-6,9-10,13H2,(H,22,24)(H,23,25).
What are the key properties of N-[(3-bromophenyl)methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide?
N-[(3-bromophenyl)methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide has a molecular weight of 417.30 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide is sourced from PubChem (CID 55596350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).