2-[3-[[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]amino]phenyl]acetic acid

C22H27NO5 — CID 120688423

IUPAC2-[3-[[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]amino]phenyl]acetic acid
SMILESCCOc1ccc(C(C)(C)C(=O)Nc2cccc(CC(=O)O)c2)cc1OCC
InChIInChI=1S/C22H27NO5/c1-5-27-18-11-10-16(14-19(18)28-6-2)22(3,4)21(26)23-17-9-7-8-15(12-17)13-20(24)25/h7-12,14H,5-6,13H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyWIQZWTPRTKMPJM-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.03
Rot. Bonds9

About 2-[3-[[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]amino]phenyl]acetic acid

2-[3-[[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]amino]phenyl]acetic acid (PubChem CID 120688423) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[3-[[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]amino]phenyl]acetic acid
PubChem CID120688423
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name2-[3-[[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]amino]phenyl]acetic acid
SMILESCCOc1ccc(C(C)(C)C(=O)Nc2cccc(CC(=O)O)c2)cc1OCC
InChIInChI=1S/C22H27NO5/c1-5-27-18-11-10-16(14-19(18)28-6-2)22(3,4)21(26)23-17-9-7-8-15(12-17)13-20(24)25/h7-12,14H,5-6,13H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyWIQZWTPRTKMPJM-UHFFFAOYSA-N
XLogP4.03
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid
CID 28759434
2-[3-[[2-(4-tert-butylphenoxy)acetyl]amino]phenyl]acetic acid
CID 119351840
2-[3-(methoxycarbonylamino)phenyl]acetic acid
CID 21387794
N-[3-(aminomethyl)phenyl]-3,4-diethoxybenzamide
CID 16778324
[2-(3-ethylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823037
2-[3-(2-methylbut-3-yn-2-ylcarbamoylamino)phenyl]acetic acid
CID 65350091
2-(4-aminophenyl)-N-[3-(hydroxymethyl)phenyl]-2-methylpropanamide
CID 80555200
N-[3-[(2-ethoxyanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 113225288
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
4-ethoxy-3-phenylmethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 5002030
2-[3-(methylcarbamoylamino)phenyl]acetic acid;hydrochloride
CID 70623172
2-(3-ethoxy-4-pentoxyphenyl)acetic acid
CID 7139429

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]amino]phenyl]acetic acid (CID 120688423) is 2-[3-[[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]amino]phenyl]acetic acid is CCOc1ccc(C(C)(C)C(=O)Nc2cccc(CC(=O)O)c2)cc1OCC.
What is the InChIKey of 2-[3-[[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]amino]phenyl]acetic acid?
The InChIKey is WIQZWTPRTKMPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-5-27-18-11-10-16(14-19(18)28-6-2)22(3,4)21(26)23-17-9-7-8-15(12-17)13-20(24)25/h7-12,14H,5-6,13H2,1-4H3,(H,23,26)(H,24,25).
What are the key properties of 2-[3-[[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]amino]phenyl]acetic acid?
2-[3-[[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]amino]phenyl]acetic acid has a molecular weight of 385.46 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 120688423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).