[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate

C22H24N2O5 — CID 2353432

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1OCC
InChIInChI=1S/C22H24N2O5/c1-3-27-19-12-11-17(15-20(19)28-4-2)22(26)29-16-21(25)24(14-8-13-23)18-9-6-5-7-10-18/h5-7,9-12,15H,3-4,8,14,16H2,1-2H3
InChIKeyBAFJBFWKFYBHRY-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.59
Rot. Bonds10

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate (PubChem CID 2353432) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
PubChem CID2353432
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1OCC
InChIInChI=1S/C22H24N2O5/c1-3-27-19-12-11-17(15-20(19)28-4-2)22(26)29-16-21(25)24(14-8-13-23)18-9-6-5-7-10-18/h5-7,9-12,15H,3-4,8,14,16H2,1-2H3
InChIKeyBAFJBFWKFYBHRY-UHFFFAOYSA-N
XLogP3.59
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501289
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 30423493
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate
CID 2504514
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753170
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate
CID 16522262
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7210909
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate
CID 2351836
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 16524916
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612560
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509293
[2-(N-methylanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501259

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate (CID 2353432) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1OCC.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate?
The InChIKey is BAFJBFWKFYBHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-3-27-19-12-11-17(15-20(19)28-4-2)22(26)29-16-21(25)24(14-8-13-23)18-9-6-5-7-10-18/h5-7,9-12,15H,3-4,8,14,16H2,1-2H3.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate has a molecular weight of 396.44 g/mol, XLogP of 3.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate is sourced from PubChem (CID 2353432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).