[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate

C20H21N3O6 — CID 46789987

IUPAC[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate
SMILESCc1cccc(C)c1NC(=O)CNC(=O)C(C)OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O6/c1-12-7-6-8-13(2)18(12)22-17(24)11-21-19(25)14(3)29-20(26)15-9-4-5-10-16(15)23(27)28/h4-10,14H,11H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyKLSDKBKSSJTEPL-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.51
Rot. Bonds7

About [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate

[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate (PubChem CID 46789987) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate.

Molecular Properties

Compound Name[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate
PubChem CID46789987
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate
SMILESCc1cccc(C)c1NC(=O)CNC(=O)C(C)OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O6/c1-12-7-6-8-13(2)18(12)22-17(24)11-21-19(25)14(3)29-20(26)15-9-4-5-10-16(15)23(27)28/h4-10,14H,11H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyKLSDKBKSSJTEPL-UHFFFAOYSA-N
XLogP2.51
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.51
H-Bond Donors ≤ 52
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-(2,6-dimethylanilino)-2-oxoethyl]-2-methyl-3-nitrobenzamide
CID 4785770
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148855
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382304
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148869
[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18075857
N-(2,6-dimethylphenyl)-2-(2-nitrophenyl)acetamide
CID 3384916
[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 29407800
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148864
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148870
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenoxypropanamide
CID 51140359
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 40812442

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate?
The IUPAC name of [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate (CID 46789987) is [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate.
What is the SMILES notation for [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate?
The canonical SMILES for [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate is Cc1cccc(C)c1NC(=O)CNC(=O)C(C)OC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate?
The InChIKey is KLSDKBKSSJTEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-12-7-6-8-13(2)18(12)22-17(24)11-21-19(25)14(3)29-20(26)15-9-4-5-10-16(15)23(27)28/h4-10,14H,11H2,1-3H3,(H,21,25)(H,22,24).
What are the key properties of [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate?
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate has a molecular weight of 399.40 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate is sourced from PubChem (CID 46789987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).