4-[(E)-3-[benzyl(2-hydroxyethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid

C20H21NO4 — CID 10735824

IUPAC4-[(E)-3-[benzyl(2-hydroxyethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1)C(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C20H21NO4/c1-15(13-16-7-9-18(10-8-16)20(24)25)19(23)21(11-12-22)14-17-5-3-2-4-6-17/h2-10,13,22H,11-12,14H2,1H3,(H,24,25)/b15-13+
InChIKeyAGRASGUUECVCNA-FYWRMAATSA-N
MW339.39 g/mol
LogP2.81
Rot. Bonds7

About 4-[(E)-3-[benzyl(2-hydroxyethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-[benzyl(2-hydroxyethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid (PubChem CID 10735824) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 4-[(E)-3-[benzyl(2-hydroxyethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[benzyl(2-hydroxyethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid
PubChem CID10735824
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name4-[(E)-3-[benzyl(2-hydroxyethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1)C(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C20H21NO4/c1-15(13-16-7-9-18(10-8-16)20(24)25)19(23)21(11-12-22)14-17-5-3-2-4-6-17/h2-10,13,22H,11-12,14H2,1H3,(H,24,25)/b15-13+
InChIKeyAGRASGUUECVCNA-FYWRMAATSA-N
XLogP2.81
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.81
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

N'-benzyl-N,N,N'-tris(2-hydroxyethyl)oxamide
CID 108509868
N'-benzyl-N-ethyl-N'-(2-hydroxyethyl)oxamide
CID 108521418
N,N'-dibenzyl-N'-(2-hydroxyethyl)-N-methyloxamide
CID 108518757
4-(acetamidomethyl)-N-benzyl-N-(2-hydroxyethyl)benzamide
CID 110880403
4-(dibenzylcarbamoyl)benzoic acid
CID 67563328
N'-benzyl-N'-(2-hydroxyethyl)-N-(2-phenylethyl)oxamide
CID 108505831
N'-benzyl-N-[3-(dimethylamino)propyl]-N'-(2-hydroxyethyl)oxamide
CID 108523741
N-benzyl-N-(2-hydroxyethyl)-2-(methylamino)acetamide
CID 58786294
(E)-N-[benzyl(2-hydroxyethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6234874
N'-benzyl-N'-(2-hydroxyethyl)-N-[(4-methylphenyl)methyl]oxamide
CID 108518112
N-benzyl-N-(2-hydroxyethyl)-2,2-dimethylbutanamide
CID 62679186
2-[benzyl(sulfanyl)amino]ethanol
CID 88997173

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[benzyl(2-hydroxyethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[benzyl(2-hydroxyethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid (CID 10735824) is 4-[(E)-3-[benzyl(2-hydroxyethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[benzyl(2-hydroxyethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[benzyl(2-hydroxyethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid is C/C(=C\c1ccc(C(=O)O)cc1)C(=O)N(CCO)Cc1ccccc1.
What is the InChIKey of 4-[(E)-3-[benzyl(2-hydroxyethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is AGRASGUUECVCNA-FYWRMAATSA-N. The full InChI is InChI=1S/C20H21NO4/c1-15(13-16-7-9-18(10-8-16)20(24)25)19(23)21(11-12-22)14-17-5-3-2-4-6-17/h2-10,13,22H,11-12,14H2,1H3,(H,24,25)/b15-13+.
What are the key properties of 4-[(E)-3-[benzyl(2-hydroxyethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-[benzyl(2-hydroxyethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 339.39 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[benzyl(2-hydroxyethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 10735824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).