[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate

C16H23N3O5 — CID 46623282

IUPAC[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCC(C)CNC(=O)C(C)OC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O5/c1-10(2)9-17-15(20)11(3)24-16(21)12-6-7-13(18(4)5)14(8-12)19(22)23/h6-8,10-11H,9H2,1-5H3,(H,17,20)
InChIKeyQHTKKFRDILPMLX-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.98
Rot. Bonds7

About [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate

[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 46623282) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
PubChem CID46623282
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCC(C)CNC(=O)C(C)OC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O5/c1-10(2)9-17-15(20)11(3)24-16(21)12-6-7-13(18(4)5)14(8-12)19(22)23/h6-8,10-11H,9H2,1-5H3,(H,17,20)
InChIKeyQHTKKFRDILPMLX-UHFFFAOYSA-N
XLogP1.98
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.98
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

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257267
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261886
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 46623284
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257290
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 9484024
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 9412485
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257307
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 9045866
(3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7261937
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate
CID 78998309
4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 27659209
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 8890040

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate (CID 46623282) is [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate is CC(C)CNC(=O)C(C)OC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is QHTKKFRDILPMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-10(2)9-17-15(20)11(3)24-16(21)12-6-7-13(18(4)5)14(8-12)19(22)23/h6-8,10-11H,9H2,1-5H3,(H,17,20).
What are the key properties of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 337.38 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 46623282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).