4-(3-acetyl-4-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)butanamide

C21H23N3O5 — CID 70053682

IUPAC4-(3-acetyl-4-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)butanamide
SMILESCC(=O)c1cc(OCCC(C(N)=O)N2CCCc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O5/c1-14(25)17-13-16(8-9-19(17)24(27)28)29-12-10-20(21(22)26)23-11-4-6-15-5-2-3-7-18(15)23/h2-3,5,7-9,13,20H,4,6,10-12H2,1H3,(H2,22,26)
InChIKeyAZKVGFOFYJFJEL-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.87
Rot. Bonds8

About 4-(3-acetyl-4-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)butanamide

4-(3-acetyl-4-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)butanamide (PubChem CID 70053682) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 4-(3-acetyl-4-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)butanamide.

Molecular Properties

Compound Name4-(3-acetyl-4-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)butanamide
PubChem CID70053682
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name4-(3-acetyl-4-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)butanamide
SMILESCC(=O)c1cc(OCCC(C(N)=O)N2CCCc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O5/c1-14(25)17-13-16(8-9-19(17)24(27)28)29-12-10-20(21(22)26)23-11-4-6-15-5-2-3-7-18(15)23/h2-3,5,7-9,13,20H,4,6,10-12H2,1H3,(H2,22,26)
InChIKeyAZKVGFOFYJFJEL-UHFFFAOYSA-N
XLogP2.87
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.87
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

4-(3-acetyl-4-nitrophenoxy)-2-pyrrolidin-1-ylbutanamide
CID 70054137
7-(4-acetyl-3-methyl-5-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)heptanamide
CID 70052774
4-(3-acetyl-4-nitrophenoxy)-4-(2,3-dihydroindol-1-yl)butanamide
CID 57151217
2-(3,4-dihydro-2H-quinolin-1-yl)butanamide
CID 62901418
1-[5-(3-methoxy-3-methylbutoxy)-2-nitrophenyl]ethanone
CID 106665886
2,3-dihydroindol-1-yl-(5-methoxy-2-nitrophenyl)methanone
CID 47845275
5-butoxy-2-nitrobenzamide
CID 70418423
1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone
CID 104529862
2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid
CID 61102111
[3-(1-aminoethyl)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 119593949
1-[5-(furan-2-ylmethoxy)-2-nitrophenyl]ethanone
CID 104613742
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(3-methylbutoxy)phenoxy]ethanone
CID 4732912

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyl-4-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)butanamide?
The IUPAC name of 4-(3-acetyl-4-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)butanamide (CID 70053682) is 4-(3-acetyl-4-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)butanamide.
What is the SMILES notation for 4-(3-acetyl-4-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)butanamide?
The canonical SMILES for 4-(3-acetyl-4-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)butanamide is CC(=O)c1cc(OCCC(C(N)=O)N2CCCc3ccccc32)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-acetyl-4-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)butanamide?
The InChIKey is AZKVGFOFYJFJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-14(25)17-13-16(8-9-19(17)24(27)28)29-12-10-20(21(22)26)23-11-4-6-15-5-2-3-7-18(15)23/h2-3,5,7-9,13,20H,4,6,10-12H2,1H3,(H2,22,26).
What are the key properties of 4-(3-acetyl-4-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)butanamide?
4-(3-acetyl-4-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)butanamide has a molecular weight of 397.43 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyl-4-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)butanamide is sourced from PubChem (CID 70053682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).