8-methoxy-5-[2-[methyl-[3-(4-nitrophenyl)propyl]amino]ethoxy]-3,4-dihydro-1H-quinolin-2-one

C22H27N3O5 — CID 54194740

IUPAC8-methoxy-5-[2-[methyl-[3-(4-nitrophenyl)propyl]amino]ethoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1ccc(OCCN(C)CCCc2ccc([N+](=O)[O-])cc2)c2c1NC(=O)CC2
InChIInChI=1S/C22H27N3O5/c1-24(13-3-4-16-5-7-17(8-6-16)25(27)28)14-15-30-19-10-11-20(29-2)22-18(19)9-12-21(26)23-22/h5-8,10-11H,3-4,9,12-15H2,1-2H3,(H,23,26)
InChIKeyPKZYWUVIPPIEAC-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.43
Rot. Bonds10

About 8-methoxy-5-[2-[methyl-[3-(4-nitrophenyl)propyl]amino]ethoxy]-3,4-dihydro-1H-quinolin-2-one

8-methoxy-5-[2-[methyl-[3-(4-nitrophenyl)propyl]amino]ethoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 54194740) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 8-methoxy-5-[2-[methyl-[3-(4-nitrophenyl)propyl]amino]ethoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name8-methoxy-5-[2-[methyl-[3-(4-nitrophenyl)propyl]amino]ethoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID54194740
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name8-methoxy-5-[2-[methyl-[3-(4-nitrophenyl)propyl]amino]ethoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1ccc(OCCN(C)CCCc2ccc([N+](=O)[O-])cc2)c2c1NC(=O)CC2
InChIInChI=1S/C22H27N3O5/c1-24(13-3-4-16-5-7-17(8-6-16)25(27)28)14-15-30-19-10-11-20(29-2)22-18(19)9-12-21(26)23-22/h5-8,10-11H,3-4,9,12-15H2,1-2H3,(H,23,26)
InChIKeyPKZYWUVIPPIEAC-UHFFFAOYSA-N
XLogP3.43
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]ethyl]-N-methyl-2-(4-nitrophenyl)ethanamine
CID 67838106
2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 18789949
5-[2-[2-(4-aminophenyl)ethyl-methylamino]ethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 54559605
N-methyl-N-(2-naphthalen-1-yloxyethyl)-2-(4-nitrophenyl)ethanamine
CID 11002610
N-methyl-2-(4-nitrophenyl)-N-[2-(4-nitro-2-pyrrol-1-ylphenoxy)ethyl]ethanamine
CID 18789933
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobenzamide;hydrochloride
CID 70063996
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 2842584
methyl 2-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]acetate
CID 164811834
3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine
CID 170865540
N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide;hydrochloride
CID 139720709
1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214
N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid
CID 173432906

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-5-[2-[methyl-[3-(4-nitrophenyl)propyl]amino]ethoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 8-methoxy-5-[2-[methyl-[3-(4-nitrophenyl)propyl]amino]ethoxy]-3,4-dihydro-1H-quinolin-2-one (CID 54194740) is 8-methoxy-5-[2-[methyl-[3-(4-nitrophenyl)propyl]amino]ethoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 8-methoxy-5-[2-[methyl-[3-(4-nitrophenyl)propyl]amino]ethoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 8-methoxy-5-[2-[methyl-[3-(4-nitrophenyl)propyl]amino]ethoxy]-3,4-dihydro-1H-quinolin-2-one is COc1ccc(OCCN(C)CCCc2ccc([N+](=O)[O-])cc2)c2c1NC(=O)CC2.
What is the InChIKey of 8-methoxy-5-[2-[methyl-[3-(4-nitrophenyl)propyl]amino]ethoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is PKZYWUVIPPIEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-24(13-3-4-16-5-7-17(8-6-16)25(27)28)14-15-30-19-10-11-20(29-2)22-18(19)9-12-21(26)23-22/h5-8,10-11H,3-4,9,12-15H2,1-2H3,(H,23,26).
What are the key properties of 8-methoxy-5-[2-[methyl-[3-(4-nitrophenyl)propyl]amino]ethoxy]-3,4-dihydro-1H-quinolin-2-one?
8-methoxy-5-[2-[methyl-[3-(4-nitrophenyl)propyl]amino]ethoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 413.47 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5-[2-[methyl-[3-(4-nitrophenyl)propyl]amino]ethoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 54194740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).