2-[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyphenyl]acetic acid

C26H27NO4 — CID 10645625

IUPAC2-[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyphenyl]acetic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1cc(CC(=O)O)cc(OCc2ccccc2)c1
InChIInChI=1S/C26H27NO4/c1-27(13-12-20-8-4-2-5-9-20)25(28)17-22-14-23(18-26(29)30)16-24(15-22)31-19-21-10-6-3-7-11-21/h2-11,14-16H,12-13,17-19H2,1H3,(H,29,30)
InChIKeyNIWDNDWVAFQDFC-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.14
Rot. Bonds10

About 2-[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyphenyl]acetic acid

2-[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyphenyl]acetic acid (PubChem CID 10645625) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyphenyl]acetic acid
PubChem CID10645625
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name2-[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyphenyl]acetic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1cc(CC(=O)O)cc(OCc2ccccc2)c1
InChIInChI=1S/C26H27NO4/c1-27(13-12-20-8-4-2-5-9-20)25(28)17-22-14-23(18-26(29)30)16-24(15-22)31-19-21-10-6-3-7-11-21/h2-11,14-16H,12-13,17-19H2,1H3,(H,29,30)
InChIKeyNIWDNDWVAFQDFC-UHFFFAOYSA-N
XLogP4.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyphenyl]acetic acid (CID 10645625) is 2-[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyphenyl]acetic acid is CN(CCc1ccccc1)C(=O)Cc1cc(CC(=O)O)cc(OCc2ccccc2)c1.
What is the InChIKey of 2-[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyphenyl]acetic acid?
The InChIKey is NIWDNDWVAFQDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-27(13-12-20-8-4-2-5-9-20)25(28)17-22-14-23(18-26(29)30)16-24(15-22)31-19-21-10-6-3-7-11-21/h2-11,14-16H,12-13,17-19H2,1H3,(H,29,30).
What are the key properties of 2-[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyphenyl]acetic acid?
2-[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyphenyl]acetic acid has a molecular weight of 417.51 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyphenyl]acetic acid is sourced from PubChem (CID 10645625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).