[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C17H17N3O3 — CID 2412097

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C17H17N3O3/c1-19-11-5-9-15(19)17(22)23-13-16(21)20(12-6-10-18)14-7-3-2-4-8-14/h2-5,7-9,11H,6,12-13H2,1H3
InChIKeyYTYIBHWYFIYUBX-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.13
Rot. Bonds6

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 2412097) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID2412097
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C17H17N3O3/c1-19-11-5-9-15(19)17(22)23-13-16(21)20(12-6-10-18)14-7-3-2-4-8-14/h2-5,7-9,11H,6,12-13H2,1H3
InChIKeyYTYIBHWYFIYUBX-UHFFFAOYSA-N
XLogP2.13
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 2412097) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is YTYIBHWYFIYUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-19-11-5-9-15(19)17(22)23-13-16(21)20(12-6-10-18)14-7-3-2-4-8-14/h2-5,7-9,11H,6,12-13H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2412097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).