[2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate

C19H18N4O6 — CID 7603816

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C19H18N4O6/c1-28-8-7-21-17-6-5-15(23(26)27)10-16(17)19(25)29-12-18(24)22-14-4-2-3-13(9-14)11-20/h2-6,9-10,21H,7-8,12H2,1H3,(H,22,24)
InChIKeySIWDDGBLURWZFT-UHFFFAOYSA-N
MW398.38 g/mol
LogP2.32
Rot. Bonds9

About [2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate

[2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate (PubChem CID 7603816) has the molecular formula C19H18N4O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
PubChem CID7603816
Molecular FormulaC19H18N4O6
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C19H18N4O6/c1-28-8-7-21-17-6-5-15(23(26)27)10-16(17)19(25)29-12-18(24)22-14-4-2-3-13(9-14)11-20/h2-6,9-10,21H,7-8,12H2,1H3,(H,22,24)
InChIKeySIWDDGBLURWZFT-UHFFFAOYSA-N
XLogP2.32
TPSA143.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18209072
[2-(4-acetylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7603827
N-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963092
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7501027
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7501079
[2-(3-cyanoanilino)-2-oxoethyl] 2-(butylamino)benzoate
CID 7152462
[2-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752239
[2-(N-methylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18776657
2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 11922955
(4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7501127
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 35986410

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate (CID 7603816) is [2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate is COCCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate?
The InChIKey is SIWDDGBLURWZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6/c1-28-8-7-21-17-6-5-15(23(26)27)10-16(17)19(25)29-12-18(24)22-14-4-2-3-13(9-14)11-20/h2-6,9-10,21H,7-8,12H2,1H3,(H,22,24).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate?
[2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate has a molecular weight of 398.38 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 7603816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).