4-[2-[1-(3-hydroxyphenyl)ethyl-methylamino]-2-oxoethyl]-3-methylbenzoic acid

C19H21NO4 — CID 166275359

IUPAC4-[2-[1-(3-hydroxyphenyl)ethyl-methylamino]-2-oxoethyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CC(=O)N(C)C(C)c1cccc(O)c1
InChIInChI=1S/C19H21NO4/c1-12-9-16(19(23)24)8-7-14(12)11-18(22)20(3)13(2)15-5-4-6-17(21)10-15/h4-10,13,21H,11H2,1-3H3,(H,23,24)
InChIKeyRGFMQTAVLDBTML-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.16
Rot. Bonds5

About 4-[2-[1-(3-hydroxyphenyl)ethyl-methylamino]-2-oxoethyl]-3-methylbenzoic acid

4-[2-[1-(3-hydroxyphenyl)ethyl-methylamino]-2-oxoethyl]-3-methylbenzoic acid (PubChem CID 166275359) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[2-[1-(3-hydroxyphenyl)ethyl-methylamino]-2-oxoethyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-[1-(3-hydroxyphenyl)ethyl-methylamino]-2-oxoethyl]-3-methylbenzoic acid
PubChem CID166275359
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name4-[2-[1-(3-hydroxyphenyl)ethyl-methylamino]-2-oxoethyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CC(=O)N(C)C(C)c1cccc(O)c1
InChIInChI=1S/C19H21NO4/c1-12-9-16(19(23)24)8-7-14(12)11-18(22)20(3)13(2)15-5-4-6-17(21)10-15/h4-10,13,21H,11H2,1-3H3,(H,23,24)
InChIKeyRGFMQTAVLDBTML-UHFFFAOYSA-N
XLogP3.16
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-dimethylphenyl)-N-[1-(3-hydroxyphenyl)ethyl]-N-methylacetamide
CID 71859784
3-[2-(4-hydroxy-2-methylphenyl)acetyl]benzoic acid
CID 157107124
2-(4-hydroxyphenyl)-N-methyl-N-(1-phenylethyl)acetamide
CID 78809223
3-[(1R)-1-(dimethylamino)ethyl]phenol
CID 10313270
3-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]-4-methylbenzoic acid
CID 95230720
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid
CID 163975260
4-[(2R)-2-aminopropyl]-3-methylbenzoic acid
CID 91048329
4-[ethyl-[1-(3-hydroxyphenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302133
3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 154014889
4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 9347790

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(3-hydroxyphenyl)ethyl-methylamino]-2-oxoethyl]-3-methylbenzoic acid?
The IUPAC name of 4-[2-[1-(3-hydroxyphenyl)ethyl-methylamino]-2-oxoethyl]-3-methylbenzoic acid (CID 166275359) is 4-[2-[1-(3-hydroxyphenyl)ethyl-methylamino]-2-oxoethyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[2-[1-(3-hydroxyphenyl)ethyl-methylamino]-2-oxoethyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[2-[1-(3-hydroxyphenyl)ethyl-methylamino]-2-oxoethyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1CC(=O)N(C)C(C)c1cccc(O)c1.
What is the InChIKey of 4-[2-[1-(3-hydroxyphenyl)ethyl-methylamino]-2-oxoethyl]-3-methylbenzoic acid?
The InChIKey is RGFMQTAVLDBTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-12-9-16(19(23)24)8-7-14(12)11-18(22)20(3)13(2)15-5-4-6-17(21)10-15/h4-10,13,21H,11H2,1-3H3,(H,23,24).
What are the key properties of 4-[2-[1-(3-hydroxyphenyl)ethyl-methylamino]-2-oxoethyl]-3-methylbenzoic acid?
4-[2-[1-(3-hydroxyphenyl)ethyl-methylamino]-2-oxoethyl]-3-methylbenzoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(3-hydroxyphenyl)ethyl-methylamino]-2-oxoethyl]-3-methylbenzoic acid is sourced from PubChem (CID 166275359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).