[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate

C21H23N3O3 — CID 7752584

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
SMILESCc1cccc(Nc2ccccc2C(=O)OCC(=O)N(C)CCC#N)c1C
InChIInChI=1S/C21H23N3O3/c1-15-8-6-11-18(16(15)2)23-19-10-5-4-9-17(19)21(26)27-14-20(25)24(3)13-7-12-22/h4-6,8-11,23H,7,13-14H2,1-3H3
InChIKeySSZQLFPTQREMOR-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.58
Rot. Bonds7

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate (PubChem CID 7752584) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
PubChem CID7752584
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
SMILESCc1cccc(Nc2ccccc2C(=O)OCC(=O)N(C)CCC#N)c1C
InChIInChI=1S/C21H23N3O3/c1-15-8-6-11-18(16(15)2)23-19-10-5-4-9-17(19)21(26)27-14-20(25)24(3)13-7-12-22/h4-6,8-11,23H,7,13-14H2,1-3H3
InChIKeySSZQLFPTQREMOR-UHFFFAOYSA-N
XLogP3.58
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569242
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 30395339
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 2425038
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 7864442
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,3-dimethylanilino)benzoate
CID 2568929
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 7752641
[2-(cyclopropylamino)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 2568997
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 8017896
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 17436354
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2,3-dimethylanilino)benzoate
CID 7752683
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 9289378
[2-(3-fluoroanilino)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 7752549

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate (CID 7752584) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate is Cc1cccc(Nc2ccccc2C(=O)OCC(=O)N(C)CCC#N)c1C.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
The InChIKey is SSZQLFPTQREMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-15-8-6-11-18(16(15)2)23-19-10-5-4-9-17(19)21(26)27-14-20(25)24(3)13-7-12-22/h4-6,8-11,23H,7,13-14H2,1-3H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate has a molecular weight of 365.43 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate is sourced from PubChem (CID 7752584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).