[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate

C21H22N2O5 — CID 8708096

IUPAC[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)cc1OCC
InChIInChI=1S/C21H22N2O5/c1-4-26-18-11-10-15(12-19(18)27-5-2)21(25)28-14(3)20(24)23-17-9-7-6-8-16(17)13-22/h6-12,14H,4-5H2,1-3H3,(H,23,24)/t14-/m1/s1
InChIKeyUZAWSARGRDNNHF-CQSZACIVSA-N
MW382.42 g/mol
LogP3.54
Rot. Bonds8

About [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate (PubChem CID 8708096) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
PubChem CID8708096
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)cc1OCC
InChIInChI=1S/C21H22N2O5/c1-4-26-18-11-10-15(12-19(18)27-5-2)21(25)28-14(3)20(24)23-17-9-7-6-8-16(17)13-22/h6-12,14H,4-5H2,1-3H3,(H,23,24)/t14-/m1/s1
InChIKeyUZAWSARGRDNNHF-CQSZACIVSA-N
XLogP3.54
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8572716
(2R)-N-(2-cyanophenyl)-2-(2-ethoxyphenoxy)propanamide
CID 7613071
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
CID 55426319
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702609
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 42973168
[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 42974885
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864771
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 43014845
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986057
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 42936096
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712183

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate?
The IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate (CID 8708096) is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate.
What is the SMILES notation for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate?
The canonical SMILES for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)cc1OCC.
What is the InChIKey of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate?
The InChIKey is UZAWSARGRDNNHF-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-4-26-18-11-10-15(12-19(18)27-5-2)21(25)28-14(3)20(24)23-17-9-7-6-8-16(17)13-22/h6-12,14H,4-5H2,1-3H3,(H,23,24)/t14-/m1/s1.
What are the key properties of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate?
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate has a molecular weight of 382.42 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate is sourced from PubChem (CID 8708096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).