4-[2-hydroxyethyl(3-methylbut-2-enoyl)amino]benzoic acid

C14H17NO4 — CID 60832607

IUPAC4-[2-hydroxyethyl(3-methylbut-2-enoyl)amino]benzoic acid
SMILESCC(C)=CC(=O)N(CCO)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H17NO4/c1-10(2)9-13(17)15(7-8-16)12-5-3-11(4-6-12)14(18)19/h3-6,9,16H,7-8H2,1-2H3,(H,18,19)
InChIKeyKFNCKOGITUKEOE-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.68
Rot. Bonds5

About 4-[2-hydroxyethyl(3-methylbut-2-enoyl)amino]benzoic acid

4-[2-hydroxyethyl(3-methylbut-2-enoyl)amino]benzoic acid (PubChem CID 60832607) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(3-methylbut-2-enoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[2-hydroxyethyl(3-methylbut-2-enoyl)amino]benzoic acid
PubChem CID60832607
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name4-[2-hydroxyethyl(3-methylbut-2-enoyl)amino]benzoic acid
SMILESCC(C)=CC(=O)N(CCO)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H17NO4/c1-10(2)9-13(17)15(7-8-16)12-5-3-11(4-6-12)14(18)19/h3-6,9,16H,7-8H2,1-2H3,(H,18,19)
InChIKeyKFNCKOGITUKEOE-UHFFFAOYSA-N
XLogP1.68
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-hydroxyethyl(prop-2-enoyl)amino]benzoic acid
CID 60832777
4-[2-hydroxyethyl(3-propoxypropanoyl)amino]benzoic acid
CID 62715793
4-[2-hydroxyethyl(pyrimidine-5-carbonyl)amino]benzoic acid
CID 102921417
4-[2-aminoethylcarbamoyl(2-hydroxyethyl)amino]benzoic acid
CID 61403137
4-[2-hydroxyethyl-[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 61428084
bis(2-[bis(2-hydroxyethyl)amino]ethanol);terephthalic acid
CID 173440461
3-methyl-N-phenyl-N-(2,2,2-trifluoroethyl)but-2-enamide
CID 118438110
4-[2-hydroxyethyl(piperazine-1-carbonyl)amino]benzoic acid
CID 61405513
4-[2-hydroxyethyl(pent-3-ynylcarbamoyl)amino]benzoic acid
CID 116644907
4-[2-hydroxyethyl-(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 60831265
4-[(5-bromothiophene-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid
CID 60831262
N-(2-hydroxyethyl)-N-phenylacetamide
CID 11344342

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxyethyl(3-methylbut-2-enoyl)amino]benzoic acid?
The IUPAC name of 4-[2-hydroxyethyl(3-methylbut-2-enoyl)amino]benzoic acid (CID 60832607) is 4-[2-hydroxyethyl(3-methylbut-2-enoyl)amino]benzoic acid.
What is the SMILES notation for 4-[2-hydroxyethyl(3-methylbut-2-enoyl)amino]benzoic acid?
The canonical SMILES for 4-[2-hydroxyethyl(3-methylbut-2-enoyl)amino]benzoic acid is CC(C)=CC(=O)N(CCO)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-hydroxyethyl(3-methylbut-2-enoyl)amino]benzoic acid?
The InChIKey is KFNCKOGITUKEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-10(2)9-13(17)15(7-8-16)12-5-3-11(4-6-12)14(18)19/h3-6,9,16H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 4-[2-hydroxyethyl(3-methylbut-2-enoyl)amino]benzoic acid?
4-[2-hydroxyethyl(3-methylbut-2-enoyl)amino]benzoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(3-methylbut-2-enoyl)amino]benzoic acid is sourced from PubChem (CID 60832607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).