benzyl 2-[4-(2-aminoethyl)-2-(2-oxo-2-phenylmethoxyethoxy)phenoxy]acetate

C26H27NO6 — CID 134127156

IUPACbenzyl 2-[4-(2-aminoethyl)-2-(2-oxo-2-phenylmethoxyethoxy)phenoxy]acetate
SMILESNCCc1ccc(OCC(=O)OCc2ccccc2)c(OCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C26H27NO6/c27-14-13-20-11-12-23(30-18-25(28)32-16-21-7-3-1-4-8-21)24(15-20)31-19-26(29)33-17-22-9-5-2-6-10-22/h1-12,15H,13-14,16-19,27H2
InChIKeyBTPXMEAYUDJPHE-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.43
Rot. Bonds12

About benzyl 2-[4-(2-aminoethyl)-2-(2-oxo-2-phenylmethoxyethoxy)phenoxy]acetate

benzyl 2-[4-(2-aminoethyl)-2-(2-oxo-2-phenylmethoxyethoxy)phenoxy]acetate (PubChem CID 134127156) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is benzyl 2-[4-(2-aminoethyl)-2-(2-oxo-2-phenylmethoxyethoxy)phenoxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-(2-aminoethyl)-2-(2-oxo-2-phenylmethoxyethoxy)phenoxy]acetate
PubChem CID134127156
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Namebenzyl 2-[4-(2-aminoethyl)-2-(2-oxo-2-phenylmethoxyethoxy)phenoxy]acetate
SMILESNCCc1ccc(OCC(=O)OCc2ccccc2)c(OCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C26H27NO6/c27-14-13-20-11-12-23(30-18-25(28)32-16-21-7-3-1-4-8-21)24(15-20)31-19-26(29)33-17-22-9-5-2-6-10-22/h1-12,15H,13-14,16-19,27H2
InChIKeyBTPXMEAYUDJPHE-UHFFFAOYSA-N
XLogP3.43
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 2-[4-amino-2-(trifluoromethyl)phenoxy]acetate
CID 154815329
benzyl 2-(2,4,5-trichlorophenoxy)acetate
CID 71395919
[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107
benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 27725620
(4-chlorophenyl)methyl 2-(2-chlorophenoxy)acetate
CID 2378588
2-[4-(2-aminoethyl)-2-[2-(4-fluorophenyl)-2-oxoethoxy]phenoxy]-1-(4-fluorophenyl)ethanone
CID 134127172
benzyl 2-[4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenoxy]acetate;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol
CID 158160589
2-[4-(2-aminoethyl)-2-ethoxyphenoxy]-N-methylacetamide
CID 54931035
2-[3,4-bis[(4-fluorophenyl)methoxy]phenyl]ethanamine
CID 134127167
benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
benzyl 2-aminoacetate
CID 122130027
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxypropanoate
CID 23238101

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(2-aminoethyl)-2-(2-oxo-2-phenylmethoxyethoxy)phenoxy]acetate?
The IUPAC name of benzyl 2-[4-(2-aminoethyl)-2-(2-oxo-2-phenylmethoxyethoxy)phenoxy]acetate (CID 134127156) is benzyl 2-[4-(2-aminoethyl)-2-(2-oxo-2-phenylmethoxyethoxy)phenoxy]acetate.
What is the SMILES notation for benzyl 2-[4-(2-aminoethyl)-2-(2-oxo-2-phenylmethoxyethoxy)phenoxy]acetate?
The canonical SMILES for benzyl 2-[4-(2-aminoethyl)-2-(2-oxo-2-phenylmethoxyethoxy)phenoxy]acetate is NCCc1ccc(OCC(=O)OCc2ccccc2)c(OCC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-[4-(2-aminoethyl)-2-(2-oxo-2-phenylmethoxyethoxy)phenoxy]acetate?
The InChIKey is BTPXMEAYUDJPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6/c27-14-13-20-11-12-23(30-18-25(28)32-16-21-7-3-1-4-8-21)24(15-20)31-19-26(29)33-17-22-9-5-2-6-10-22/h1-12,15H,13-14,16-19,27H2.
What are the key properties of benzyl 2-[4-(2-aminoethyl)-2-(2-oxo-2-phenylmethoxyethoxy)phenoxy]acetate?
benzyl 2-[4-(2-aminoethyl)-2-(2-oxo-2-phenylmethoxyethoxy)phenoxy]acetate has a molecular weight of 449.50 g/mol, XLogP of 3.43, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(2-aminoethyl)-2-(2-oxo-2-phenylmethoxyethoxy)phenoxy]acetate is sourced from PubChem (CID 134127156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).