[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(2-nitroanilino)propanoate

C19H20N4O6 — CID 55518148

IUPAC[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(2-nitroanilino)propanoate
SMILESCC(OC(=O)CCNc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H20N4O6/c1-12(19(26)22-14-8-6-13(7-9-14)18(20)25)29-17(24)10-11-21-15-4-2-3-5-16(15)23(27)28/h2-9,12,21H,10-11H2,1H3,(H2,20,25)(H,22,26)
InChIKeyWAHXBHGETGOOIM-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.07
Rot. Bonds9

About [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(2-nitroanilino)propanoate

[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(2-nitroanilino)propanoate (PubChem CID 55518148) has the molecular formula C19H20N4O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(2-nitroanilino)propanoate.

Molecular Properties

Compound Name[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(2-nitroanilino)propanoate
PubChem CID55518148
Molecular FormulaC19H20N4O6
Molecular Weight400.39 g/mol
Exact Mass400.14
IUPAC Name[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(2-nitroanilino)propanoate
SMILESCC(OC(=O)CCNc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H20N4O6/c1-12(19(26)22-14-8-6-13(7-9-14)18(20)25)29-17(24)10-11-21-15-4-2-3-5-16(15)23(27)28/h2-9,12,21H,10-11H2,1H3,(H2,20,25)(H,22,26)
InChIKeyWAHXBHGETGOOIM-UHFFFAOYSA-N
XLogP2.07
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate
CID 8765865
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 16609295
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579689
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 55316402
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788772
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate
CID 8765758
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759697
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate
CID 7196372
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843622
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 7796305
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785878

Frequently Asked Questions

What is the IUPAC name of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(2-nitroanilino)propanoate?
The IUPAC name of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(2-nitroanilino)propanoate (CID 55518148) is [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(2-nitroanilino)propanoate.
What is the SMILES notation for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(2-nitroanilino)propanoate?
The canonical SMILES for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(2-nitroanilino)propanoate is CC(OC(=O)CCNc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(2-nitroanilino)propanoate?
The InChIKey is WAHXBHGETGOOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6/c1-12(19(26)22-14-8-6-13(7-9-14)18(20)25)29-17(24)10-11-21-15-4-2-3-5-16(15)23(27)28/h2-9,12,21H,10-11H2,1H3,(H2,20,25)(H,22,26).
What are the key properties of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(2-nitroanilino)propanoate?
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(2-nitroanilino)propanoate has a molecular weight of 400.39 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(2-nitroanilino)propanoate is sourced from PubChem (CID 55518148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).