[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C19H21N3O3 — CID 7284500

IUPAC[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cccn2C)c1
InChIInChI=1S/C19H21N3O3/c1-14-10-15(2)12-16(11-14)22(9-5-7-20)18(23)13-25-19(24)17-6-4-8-21(17)3/h4,6,8,10-12H,5,9,13H2,1-3H3
InChIKeyWSNRKALKQKAKAS-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.75
Rot. Bonds6

About [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 7284500) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID7284500
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cccn2C)c1
InChIInChI=1S/C19H21N3O3/c1-14-10-15(2)12-16(11-14)22(9-5-7-20)18(23)13-25-19(24)17-6-4-8-21(17)3/h4,6,8,10-12H,5,9,13H2,1-3H3
InChIKeyWSNRKALKQKAKAS-UHFFFAOYSA-N
XLogP2.75
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789889
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 2404750
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926994
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7654123
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7490286
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 27561089
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] 2-amino-4-fluorobenzoate
CID 27997942
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 16525362
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795314
[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] 4-(difluoromethoxy)benzoate
CID 7234250

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 7284500) is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cccn2C)c1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is WSNRKALKQKAKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-14-10-15(2)12-16(11-14)22(9-5-7-20)18(23)13-25-19(24)17-6-4-8-21(17)3/h4,6,8,10-12H,5,9,13H2,1-3H3.
What are the key properties of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 339.40 g/mol, XLogP of 2.75, 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)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 7284500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).