[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate

C22H21N3O5 — CID 5072719

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C22H21N3O5/c1-4-18-13(2)20(17-10-5-6-11-19(17)24-18)22(27)30-14(3)21(26)23-15-8-7-9-16(12-15)25(28)29/h5-12,14H,4H2,1-3H3,(H,23,26)
InChIKeySXNQAEJSSSMEDT-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.20
Rot. Bonds6

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate (PubChem CID 5072719) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
PubChem CID5072719
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C22H21N3O5/c1-4-18-13(2)20(17-10-5-6-11-19(17)24-18)22(27)30-14(3)21(26)23-15-8-7-9-16(12-15)25(28)29/h5-12,14H,4H2,1-3H3,(H,23,26)
InChIKeySXNQAEJSSSMEDT-UHFFFAOYSA-N
XLogP4.20
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.20
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

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847100
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7439217
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 41323417
[2-(3-nitrophenyl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 23904985
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 8907857
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847109
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847110
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 5161556
(1-amino-1-oxopropan-2-yl) 2-ethyl-3-methylquinoline-4-carboxylate
CID 3941582
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 8908112
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3655647
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2592720

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate (CID 5072719) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate is CCc1nc2ccccc2c(C(=O)OC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate?
The InChIKey is SXNQAEJSSSMEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-4-18-13(2)20(17-10-5-6-11-19(17)24-18)22(27)30-14(3)21(26)23-15-8-7-9-16(12-15)25(28)29/h5-12,14H,4H2,1-3H3,(H,23,26).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 5072719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).