[2-(3,3-diethoxy-2-phenylpropyl)phenyl] 2-aminoacetate

C21H27NO4 — CID 91304826

IUPAC[2-(3,3-diethoxy-2-phenylpropyl)phenyl] 2-aminoacetate
SMILESCCOC(OCC)C(Cc1ccccc1OC(=O)CN)c1ccccc1
InChIInChI=1S/C21H27NO4/c1-3-24-21(25-4-2)18(16-10-6-5-7-11-16)14-17-12-8-9-13-19(17)26-20(23)15-22/h5-13,18,21H,3-4,14-15,22H2,1-2H3
InChIKeyYRFMHNBPFZIFJX-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.28
Rot. Bonds10

About [2-(3,3-diethoxy-2-phenylpropyl)phenyl] 2-aminoacetate

[2-(3,3-diethoxy-2-phenylpropyl)phenyl] 2-aminoacetate (PubChem CID 91304826) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is [2-(3,3-diethoxy-2-phenylpropyl)phenyl] 2-aminoacetate.

Molecular Properties

Compound Name[2-(3,3-diethoxy-2-phenylpropyl)phenyl] 2-aminoacetate
PubChem CID91304826
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name[2-(3,3-diethoxy-2-phenylpropyl)phenyl] 2-aminoacetate
SMILESCCOC(OCC)C(Cc1ccccc1OC(=O)CN)c1ccccc1
InChIInChI=1S/C21H27NO4/c1-3-24-21(25-4-2)18(16-10-6-5-7-11-16)14-17-12-8-9-13-19(17)26-20(23)15-22/h5-13,18,21H,3-4,14-15,22H2,1-2H3
InChIKeyYRFMHNBPFZIFJX-UHFFFAOYSA-N
XLogP3.28
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(aminomethyl)-3-ethylphenyl] 2-aminoacetate
CID 174819921
(2S)-2-ethoxy-3-(2-ethoxyphenyl)propanoic acid
CID 100543964
2-amino-3-(2-ethoxyphenyl)propanoic acid
CID 4241494
(2-aminoacetyl) 2-chloro-3-(2-methoxyphenyl)propanoate
CID 150902470
[2-[2-(2-methylpropoxy)-2-phenylethyl]phenyl] hydrogen carbonate
CID 90300615
ethyl 3-(2-ethoxycarbonyloxyphenyl)-2-methylpropanoate
CID 122517254
2-(2-ethoxycarbonyloxyphenyl)acetic acid
CID 122517223
4-(2-ethylphenoxy)-4-oxobutanoic acid
CID 54077022
2-ethoxy-1,2-diphenylethanone;propane
CID 174923231
[2-(aminomethyl)phenyl] pentanoate
CID 174757201
(2R)-3-(2-ethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100543995
1-ethoxy-3-(2-methoxyphenyl)-1-phenylpropan-2-one
CID 116751795

Frequently Asked Questions

What is the IUPAC name of [2-(3,3-diethoxy-2-phenylpropyl)phenyl] 2-aminoacetate?
The IUPAC name of [2-(3,3-diethoxy-2-phenylpropyl)phenyl] 2-aminoacetate (CID 91304826) is [2-(3,3-diethoxy-2-phenylpropyl)phenyl] 2-aminoacetate.
What is the SMILES notation for [2-(3,3-diethoxy-2-phenylpropyl)phenyl] 2-aminoacetate?
The canonical SMILES for [2-(3,3-diethoxy-2-phenylpropyl)phenyl] 2-aminoacetate is CCOC(OCC)C(Cc1ccccc1OC(=O)CN)c1ccccc1.
What is the InChIKey of [2-(3,3-diethoxy-2-phenylpropyl)phenyl] 2-aminoacetate?
The InChIKey is YRFMHNBPFZIFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-3-24-21(25-4-2)18(16-10-6-5-7-11-16)14-17-12-8-9-13-19(17)26-20(23)15-22/h5-13,18,21H,3-4,14-15,22H2,1-2H3.
What are the key properties of [2-(3,3-diethoxy-2-phenylpropyl)phenyl] 2-aminoacetate?
[2-(3,3-diethoxy-2-phenylpropyl)phenyl] 2-aminoacetate has a molecular weight of 357.45 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,3-diethoxy-2-phenylpropyl)phenyl] 2-aminoacetate is sourced from PubChem (CID 91304826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).