diethyl 2-[4-(diethylamino)phenyl]-2-hydroxypropanedioate

C17H25NO5 — CID 2750043

IUPACdiethyl 2-[4-(diethylamino)phenyl]-2-hydroxypropanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)c1ccc(N(CC)CC)cc1
InChIInChI=1S/C17H25NO5/c1-5-18(6-2)14-11-9-13(10-12-14)17(21,15(19)22-7-3)16(20)23-8-4/h9-12,21H,5-8H2,1-4H3
InChIKeyRFJHRDCTSLESHN-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.85
Rot. Bonds8

About diethyl 2-[4-(diethylamino)phenyl]-2-hydroxypropanedioate

diethyl 2-[4-(diethylamino)phenyl]-2-hydroxypropanedioate (PubChem CID 2750043) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is diethyl 2-[4-(diethylamino)phenyl]-2-hydroxypropanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(diethylamino)phenyl]-2-hydroxypropanedioate
PubChem CID2750043
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Namediethyl 2-[4-(diethylamino)phenyl]-2-hydroxypropanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)c1ccc(N(CC)CC)cc1
InChIInChI=1S/C17H25NO5/c1-5-18(6-2)14-11-9-13(10-12-14)17(21,15(19)22-7-3)16(20)23-8-4/h9-12,21H,5-8H2,1-4H3
InChIKeyRFJHRDCTSLESHN-UHFFFAOYSA-N
XLogP1.85
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[4-(bromomethyl)phenyl]-2-hydroxypropanedioate
CID 11313959
dimethyl 2-[4-[ethyl(methyl)amino]phenyl]-2-hydroxypropanedioate
CID 595782
ethyl 2-(4-amino-N-ethylanilino)acetate
CID 63233621
4-tert-butyl-N,N-diethylaniline
CID 10632068
(2R)-2-[4-(diethylamino)phenyl]pentan-2-ol
CID 97294292
ethyl (2S)-2-[4-[bis(prop-2-enyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 10569373
2,2-bis[4-(diethylamino)phenyl]butanoic acid
CID 14227892
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
ethyl (2R)-2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2249283
ethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829560
ethyl 2,2-dichloro-2-(4-methylphenyl)acetate
CID 54230467
dimethyl 2-[4-(dimethylamino)phenyl]-2-hydroxypropanedioate
CID 2750049

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(diethylamino)phenyl]-2-hydroxypropanedioate?
The IUPAC name of diethyl 2-[4-(diethylamino)phenyl]-2-hydroxypropanedioate (CID 2750043) is diethyl 2-[4-(diethylamino)phenyl]-2-hydroxypropanedioate.
What is the SMILES notation for diethyl 2-[4-(diethylamino)phenyl]-2-hydroxypropanedioate?
The canonical SMILES for diethyl 2-[4-(diethylamino)phenyl]-2-hydroxypropanedioate is CCOC(=O)C(O)(C(=O)OCC)c1ccc(N(CC)CC)cc1.
What is the InChIKey of diethyl 2-[4-(diethylamino)phenyl]-2-hydroxypropanedioate?
The InChIKey is RFJHRDCTSLESHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-5-18(6-2)14-11-9-13(10-12-14)17(21,15(19)22-7-3)16(20)23-8-4/h9-12,21H,5-8H2,1-4H3.
What are the key properties of diethyl 2-[4-(diethylamino)phenyl]-2-hydroxypropanedioate?
diethyl 2-[4-(diethylamino)phenyl]-2-hydroxypropanedioate has a molecular weight of 323.39 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(diethylamino)phenyl]-2-hydroxypropanedioate is sourced from PubChem (CID 2750043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).