[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate

C20H19ClN2O5 — CID 8510584

IUPAC[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O5/c1-14(28-18-6-2-15(12-22)3-7-18)20(25)27-13-19(24)23-10-11-26-17-8-4-16(21)5-9-17/h2-9,14H,10-11,13H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeyKPMIKJZXBSZPJL-CQSZACIVSA-N
MW402.83 g/mol
LogP2.72
Rot. Bonds9

About [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate

[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate (PubChem CID 8510584) has the molecular formula C20H19ClN2O5 and a molecular weight of 402.83 g/mol. Its IUPAC name is [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
PubChem CID8510584
Molecular FormulaC20H19ClN2O5
Molecular Weight402.83 g/mol
Exact Mass402.10
IUPAC Name[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O5/c1-14(28-18-6-2-15(12-22)3-7-18)20(25)27-13-19(24)23-10-11-26-17-8-4-16(21)5-9-17/h2-9,14H,10-11,13H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeyKPMIKJZXBSZPJL-CQSZACIVSA-N
XLogP2.72
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate 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

2-(4-chlorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7977951
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984338
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983654
[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984215
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8510608
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983615
[2-(2,4-dichloroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984198
(4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate
CID 7913075
2-(4-cyanophenoxy)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 51157171
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8867295
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983854
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7978117

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate (CID 8510584) is [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate is C[C@@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)NCCOc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The InChIKey is KPMIKJZXBSZPJL-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19ClN2O5/c1-14(28-18-6-2-15(12-22)3-7-18)20(25)27-13-19(24)23-10-11-26-17-8-4-16(21)5-9-17/h2-9,14H,10-11,13H2,1H3,(H,23,24)/t14-/m1/s1.
What are the key properties of [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate has a molecular weight of 402.83 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 8510584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).