[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate

C20H19N3O7 — CID 9125242

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)cc1OC
InChIInChI=1S/C20H19N3O7/c1-3-29-18-11-16(23(26)27)15(10-17(18)28-2)20(25)30-12-19(24)22-14-6-4-13(5-7-14)8-9-21/h4-7,10-11H,3,8,12H2,1-2H3,(H,22,24)
InChIKeyBTEOSXGGDPCJCZ-UHFFFAOYSA-N
MW413.39 g/mol
LogP2.86
Rot. Bonds9

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate (PubChem CID 9125242) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
PubChem CID9125242
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)cc1OC
InChIInChI=1S/C20H19N3O7/c1-3-29-18-11-16(23(26)27)15(10-17(18)28-2)20(25)30-12-19(24)22-14-6-4-13(5-7-14)8-9-21/h4-7,10-11H,3,8,12H2,1-2H3,(H,22,24)
InChIKeyBTEOSXGGDPCJCZ-UHFFFAOYSA-N
XLogP2.86
TPSA140.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 35484004
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7630502
[2-(3-fluoroanilino)-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666441
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-nitrobenzoate
CID 8859744
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615459
[2-(2-bromoanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 55404866
[2-(3,5-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615434
[2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407102
[2-(3-methoxyanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2488752
[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903841
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615354

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate (CID 9125242) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate is CCOc1cc([N+](=O)[O-])c(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)cc1OC.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The InChIKey is BTEOSXGGDPCJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7/c1-3-29-18-11-16(23(26)27)15(10-17(18)28-2)20(25)30-12-19(24)22-14-6-4-13(5-7-14)8-9-21/h4-7,10-11H,3,8,12H2,1-2H3,(H,22,24).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate has a molecular weight of 413.39 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 9125242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).