[2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

C17H16N4O6 — CID 4854763

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O6/c1-19-13-7-4-11(8-14(13)21(25)26)17(24)27-9-15(22)20-12-5-2-10(3-6-12)16(18)23/h2-8,19H,9H2,1H3,(H2,18,23)(H,20,22)
InChIKeyOZJIYWSKFQEIQS-UHFFFAOYSA-N
MW372.34 g/mol
LogP1.53
Rot. Bonds7

About [2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

[2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 4854763) has the molecular formula C17H16N4O6 and a molecular weight of 372.34 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
PubChem CID4854763
Molecular FormulaC17H16N4O6
Molecular Weight372.34 g/mol
Exact Mass372.11
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O6/c1-19-13-7-4-11(8-14(13)21(25)26)17(24)27-9-15(22)20-12-5-2-10(3-6-12)16(18)23/h2-8,19H,9H2,1H3,(H2,18,23)(H,20,22)
InChIKeyOZJIYWSKFQEIQS-UHFFFAOYSA-N
XLogP1.53
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 51.53
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

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262481
[2-(4-carbamoylanilino)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7362004
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650672
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262490
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257365
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262441
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339623
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650675
phenacyl 4-(methylamino)-3-nitrobenzoate
CID 7262528
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 42981020
[2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781677

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (CID 4854763) is [2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is OZJIYWSKFQEIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O6/c1-19-13-7-4-11(8-14(13)21(25)26)17(24)27-9-15(22)20-12-5-2-10(3-6-12)16(18)23/h2-8,19H,9H2,1H3,(H2,18,23)(H,20,22).
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
[2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 372.34 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 4854763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).