[2-(3-cyanoanilino)-2-oxoethyl] 2-(butylamino)benzoate

C20H21N3O3 — CID 7152462

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 2-(butylamino)benzoate
SMILESCCCCNc1ccccc1C(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H21N3O3/c1-2-3-11-22-18-10-5-4-9-17(18)20(25)26-14-19(24)23-16-8-6-7-15(12-16)13-21/h4-10,12,22H,2-3,11,14H2,1H3,(H,23,24)
InChIKeyFWBZKTGWUHGKMY-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.57
Rot. Bonds8

About [2-(3-cyanoanilino)-2-oxoethyl] 2-(butylamino)benzoate

[2-(3-cyanoanilino)-2-oxoethyl] 2-(butylamino)benzoate (PubChem CID 7152462) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 2-(butylamino)benzoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 2-(butylamino)benzoate
PubChem CID7152462
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 2-(butylamino)benzoate
SMILESCCCCNc1ccccc1C(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H21N3O3/c1-2-3-11-22-18-10-5-4-9-17(18)20(25)26-14-19(24)23-16-8-6-7-15(12-16)13-21/h4-10,12,22H,2-3,11,14H2,1H3,(H,23,24)
InChIKeyFWBZKTGWUHGKMY-UHFFFAOYSA-N
XLogP3.57
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(methylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 7150142
ethyl 2-[[2-(3-cyanoanilino)acetyl]amino]benzoate
CID 26438599
[2-(3-ethylanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602317
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 7224284
[2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7603816
[2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8877942
[2-(3-cyanoanilino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771765
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966209
[2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106602
N-(3-cyanophenyl)-2-hexoxyacetamide
CID 29001724
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 2613842
[2-(3-chloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 2386420

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-(butylamino)benzoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-(butylamino)benzoate (CID 7152462) is [2-(3-cyanoanilino)-2-oxoethyl] 2-(butylamino)benzoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 2-(butylamino)benzoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 2-(butylamino)benzoate is CCCCNc1ccccc1C(=O)OCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 2-(butylamino)benzoate?
The InChIKey is FWBZKTGWUHGKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-2-3-11-22-18-10-5-4-9-17(18)20(25)26-14-19(24)23-16-8-6-7-15(12-16)13-21/h4-10,12,22H,2-3,11,14H2,1H3,(H,23,24).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 2-(butylamino)benzoate?
[2-(3-cyanoanilino)-2-oxoethyl] 2-(butylamino)benzoate has a molecular weight of 351.41 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 2-(butylamino)benzoate is sourced from PubChem (CID 7152462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).