[2-(4-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate

C19H19N3O6 — CID 40629950

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
SMILESCc1cc(C)cc(C(=O)NCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H19N3O6/c1-12-7-13(2)9-14(8-12)19(25)20-10-18(24)28-11-17(23)21-15-3-5-16(6-4-15)22(26)27/h3-9H,10-11H2,1-2H3,(H,20,25)(H,21,23)
InChIKeyLAFVORXQNWHJEG-UHFFFAOYSA-N
MW385.38 g/mol
LogP2.12
Rot. Bonds7

About [2-(4-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate

[2-(4-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate (PubChem CID 40629950) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
PubChem CID40629950
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
SMILESCc1cc(C)cc(C(=O)NCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H19N3O6/c1-12-7-13(2)9-14(8-12)19(25)20-10-18(24)28-11-17(23)21-15-3-5-16(6-4-15)22(26)27/h3-9H,10-11H2,1-2H3,(H,20,25)(H,21,23)
InChIKeyLAFVORXQNWHJEG-UHFFFAOYSA-N
XLogP2.12
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.12
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

[2-(4-methylanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 55314344
[2-(4-nitroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 35652155
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 2386261
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843688
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7605174
[2-(4-methylanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885307
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 34394010
3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308454
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 40676131
methyl 4-[[2-[2-[(3-methylbenzoyl)amino]acetyl]oxyacetyl]amino]benzoate
CID 9364094
[2-(carbamoylamino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 2116853
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 46789212

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate (CID 40629950) is [2-(4-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate is Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate?
The InChIKey is LAFVORXQNWHJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-12-7-13(2)9-14(8-12)19(25)20-10-18(24)28-11-17(23)21-15-3-5-16(6-4-15)22(26)27/h3-9H,10-11H2,1-2H3,(H,20,25)(H,21,23).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate?
[2-(4-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate has a molecular weight of 385.38 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate is sourced from PubChem (CID 40629950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).