ethyl (2R)-3-[4-(dibenzylamino)phenyl]-2-ethoxypropanoate

C27H31NO3 — CID 59639980

IUPACethyl (2R)-3-[4-(dibenzylamino)phenyl]-2-ethoxypropanoate
SMILESCCOC(=O)[C@@H](Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)OCC
InChIInChI=1S/C27H31NO3/c1-3-30-26(27(29)31-4-2)19-22-15-17-25(18-16-22)28(20-23-11-7-5-8-12-23)21-24-13-9-6-10-14-24/h5-18,26H,3-4,19-21H2,1-2H3/t26-/m1/s1
InChIKeyDNBJTJQSYPCNOM-AREMUKBSSA-N
MW417.55 g/mol
LogP5.40
Rot. Bonds11

About ethyl (2R)-3-[4-(dibenzylamino)phenyl]-2-ethoxypropanoate

ethyl (2R)-3-[4-(dibenzylamino)phenyl]-2-ethoxypropanoate (PubChem CID 59639980) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is ethyl (2R)-3-[4-(dibenzylamino)phenyl]-2-ethoxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-[4-(dibenzylamino)phenyl]-2-ethoxypropanoate
PubChem CID59639980
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Nameethyl (2R)-3-[4-(dibenzylamino)phenyl]-2-ethoxypropanoate
SMILESCCOC(=O)[C@@H](Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)OCC
InChIInChI=1S/C27H31NO3/c1-3-30-26(27(29)31-4-2)19-22-15-17-25(18-16-22)28(20-23-11-7-5-8-12-23)21-24-13-9-6-10-14-24/h5-18,26H,3-4,19-21H2,1-2H3/t26-/m1/s1
InChIKeyDNBJTJQSYPCNOM-AREMUKBSSA-N
XLogP5.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947
2-ethoxy-3-phenylpropanoic acid
CID 54403311
ethyl (2R)-2-ethoxy-3-[4-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxyphenyl]propanoate
CID 69418001
propyl 2-ethoxy-3-(4-methylphenyl)propanoate
CID 142845050
2-amino-3-[4-[benzyl(ethyl)amino]phenyl]propanoic acid
CID 170880297
ethyl 2-amino-3-[4-(dibenzylamino)-2-methylphenyl]propanoate
CID 170886126
ethyl 2-[3-[4-(dibenzylamino)phenyl]phenyl]acetate
CID 59464307
ethyl (2R)-3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate
CID 86587076
ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate
CID 162640114
ethyl 2-diaminophosphoryloxy-3-phenylpropanoate
CID 175144269
ethyl 3-phenyl-2-(2-phenylacetyl)oxypropanoate
CID 134972816
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[4-(dibenzylamino)phenyl]-2-ethoxypropanoate?
The IUPAC name of ethyl (2R)-3-[4-(dibenzylamino)phenyl]-2-ethoxypropanoate (CID 59639980) is ethyl (2R)-3-[4-(dibenzylamino)phenyl]-2-ethoxypropanoate.
What is the SMILES notation for ethyl (2R)-3-[4-(dibenzylamino)phenyl]-2-ethoxypropanoate?
The canonical SMILES for ethyl (2R)-3-[4-(dibenzylamino)phenyl]-2-ethoxypropanoate is CCOC(=O)[C@@H](Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)OCC.
What is the InChIKey of ethyl (2R)-3-[4-(dibenzylamino)phenyl]-2-ethoxypropanoate?
The InChIKey is DNBJTJQSYPCNOM-AREMUKBSSA-N. The full InChI is InChI=1S/C27H31NO3/c1-3-30-26(27(29)31-4-2)19-22-15-17-25(18-16-22)28(20-23-11-7-5-8-12-23)21-24-13-9-6-10-14-24/h5-18,26H,3-4,19-21H2,1-2H3/t26-/m1/s1.
What are the key properties of ethyl (2R)-3-[4-(dibenzylamino)phenyl]-2-ethoxypropanoate?
ethyl (2R)-3-[4-(dibenzylamino)phenyl]-2-ethoxypropanoate has a molecular weight of 417.55 g/mol, XLogP of 5.40, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-[4-(dibenzylamino)phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 59639980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).