2-cyanoethyl (2S)-2-(2-ethyl-6-methylanilino)propanoate

C15H20N2O2 — CID 54474714

IUPAC2-cyanoethyl (2S)-2-(2-ethyl-6-methylanilino)propanoate
SMILESCCc1cccc(C)c1N[C@@H](C)C(=O)OCCC#N
InChIInChI=1S/C15H20N2O2/c1-4-13-8-5-7-11(2)14(13)17-12(3)15(18)19-10-6-9-16/h5,7-8,12,17H,4,6,10H2,1-3H3/t12-/m0/s1
InChIKeyXKTBLQGGXYMSKN-LBPRGKRZSA-N
MW260.34 g/mol
LogP2.81
Rot. Bonds6

About 2-cyanoethyl (2S)-2-(2-ethyl-6-methylanilino)propanoate

2-cyanoethyl (2S)-2-(2-ethyl-6-methylanilino)propanoate (PubChem CID 54474714) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-cyanoethyl (2S)-2-(2-ethyl-6-methylanilino)propanoate.

Molecular Properties

Compound Name2-cyanoethyl (2S)-2-(2-ethyl-6-methylanilino)propanoate
PubChem CID54474714
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-cyanoethyl (2S)-2-(2-ethyl-6-methylanilino)propanoate
SMILESCCc1cccc(C)c1N[C@@H](C)C(=O)OCCC#N
InChIInChI=1S/C15H20N2O2/c1-4-13-8-5-7-11(2)14(13)17-12(3)15(18)19-10-6-9-16/h5,7-8,12,17H,4,6,10H2,1-3H3/t12-/m0/s1
InChIKeyXKTBLQGGXYMSKN-LBPRGKRZSA-N
XLogP2.81
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-(2-ethyl-6-methylanilino)propanoate
CID 20574885
2-aminoacetic acid;2-cyanoethyl (2S)-2-(2-chloro-6-ethylanilino)propanoate
CID 70568365
2-aminoacetic acid;2-cyanoethyl (2S)-2-[2,6-di(propan-2-yl)anilino]propanoate
CID 70568707
butyl 2-(2,6-diethylanilino)propanoate
CID 20574818
2-aminoacetic acid;prop-2-enyl (2S)-2-(2-ethyl-6-methylanilino)propanoate
CID 70567030
2-(dimethylamino)ethyl 2-(2,6-diethylanilino)propanoate
CID 20574837
(2,4-dichlorophenyl)methyl (2S)-2-(2-ethyl-6-methylanilino)propanoate
CID 54312998
2-aminoacetic acid;(1-ethoxy-1-oxopropan-2-yl) (2S)-2-(2-ethyl-6-methylanilino)propanoate
CID 70568965
benzyl 2-(2,6-diethylanilino)propanoate
CID 20574847
2-aminoacetic acid;2-chloroethyl (2S)-2-(2,6-dimethylanilino)propanoate
CID 70566463
cyclopropylmethyl 2-(2,6-diethylanilino)propanoate
CID 20574854
1-(2-cyanoethyl)-3-(2-ethyl-6-methylphenyl)-1-methylurea
CID 3860890

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl (2S)-2-(2-ethyl-6-methylanilino)propanoate?
The IUPAC name of 2-cyanoethyl (2S)-2-(2-ethyl-6-methylanilino)propanoate (CID 54474714) is 2-cyanoethyl (2S)-2-(2-ethyl-6-methylanilino)propanoate.
What is the SMILES notation for 2-cyanoethyl (2S)-2-(2-ethyl-6-methylanilino)propanoate?
The canonical SMILES for 2-cyanoethyl (2S)-2-(2-ethyl-6-methylanilino)propanoate is CCc1cccc(C)c1N[C@@H](C)C(=O)OCCC#N.
What is the InChIKey of 2-cyanoethyl (2S)-2-(2-ethyl-6-methylanilino)propanoate?
The InChIKey is XKTBLQGGXYMSKN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-4-13-8-5-7-11(2)14(13)17-12(3)15(18)19-10-6-9-16/h5,7-8,12,17H,4,6,10H2,1-3H3/t12-/m0/s1.
What are the key properties of 2-cyanoethyl (2S)-2-(2-ethyl-6-methylanilino)propanoate?
2-cyanoethyl (2S)-2-(2-ethyl-6-methylanilino)propanoate has a molecular weight of 260.34 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl (2S)-2-(2-ethyl-6-methylanilino)propanoate is sourced from PubChem (CID 54474714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).