[2-(2-cyanoethylamino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

C18H19N3O3 — CID 40552411

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)OCC(=O)NCCC#N)cc1
InChIInChI=1S/C18H19N3O3/c1-13-4-5-14(2)21(13)16-8-6-15(7-9-16)18(23)24-12-17(22)20-11-3-10-19/h4-9H,3,11-12H2,1-2H3,(H,20,22)
InChIKeyGLXYFMDDNSFGIV-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.28
Rot. Bonds6

About [2-(2-cyanoethylamino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

[2-(2-cyanoethylamino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 40552411) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID40552411
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)OCC(=O)NCCC#N)cc1
InChIInChI=1S/C18H19N3O3/c1-13-4-5-14(2)21(13)16-8-6-15(7-9-16)18(23)24-12-17(22)20-11-3-10-19/h4-9H,3,11-12H2,1-2H3,(H,20,22)
InChIKeyGLXYFMDDNSFGIV-UHFFFAOYSA-N
XLogP2.28
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(propylcarbamoylamino)ethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 16520375
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 40552422
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275137
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 2662988
[2-(2-cyanoethylamino)-2-oxoethyl] 4-amino-3-methoxybenzoate
CID 104784363
[2-(2-cyanoethylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915387
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 17260334
[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate
CID 61321672
[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
CID 61321239
[2-(2-cyanoethylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 16527550
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 2553612
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 27591988

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (CID 40552411) is [2-(2-cyanoethylamino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is Cc1ccc(C)n1-c1ccc(C(=O)OCC(=O)NCCC#N)cc1.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is GLXYFMDDNSFGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-13-4-5-14(2)21(13)16-8-6-15(7-9-16)18(23)24-12-17(22)20-11-3-10-19/h4-9H,3,11-12H2,1-2H3,(H,20,22).
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
[2-(2-cyanoethylamino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 325.37 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 40552411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).