[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

C18H17N3O6 — CID 2619804

IUPAC[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C18H17N3O6/c1-12-8-13(2)10-14(9-12)20(7-3-6-19)16(22)11-26-18(23)15-4-5-17(27-15)21(24)25/h4-5,8-10H,3,7,11H2,1-2H3
InChIKeyZAFOZSFHHKXFJF-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.91
Rot. Bonds7

About [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2619804) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID2619804
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C18H17N3O6/c1-12-8-13(2)10-14(9-12)20(7-3-6-19)16(22)11-26-18(23)15-4-5-17(27-15)21(24)25/h4-5,8-10H,3,7,11H2,1-2H3
InChIKeyZAFOZSFHHKXFJF-UHFFFAOYSA-N
XLogP2.91
TPSA126.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.91
H-Bond Donors ≤ 50
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-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 41199181
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55644092
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556574
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789889
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7654123
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284500
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628403
4-O-[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851593
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 16525362
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 27997942
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616454
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 2404750

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 2619804) is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is ZAFOZSFHHKXFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-12-8-13(2)10-14(9-12)20(7-3-6-19)16(22)11-26-18(23)15-4-5-17(27-15)21(24)25/h4-5,8-10H,3,7,11H2,1-2H3.
What are the key properties of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 371.35 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2619804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).