4-[[(2-ethoxy-2-phenylethyl)-(5-oxohexyl)amino]methyl]benzoic acid

C24H31NO4 — CID 144830109

IUPAC4-[[(2-ethoxy-2-phenylethyl)-(5-oxohexyl)amino]methyl]benzoic acid
SMILESCCOC(CN(CCCCC(C)=O)Cc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C24H31NO4/c1-3-29-23(21-10-5-4-6-11-21)18-25(16-8-7-9-19(2)26)17-20-12-14-22(15-13-20)24(27)28/h4-6,10-15,23H,3,7-9,16-18H2,1-2H3,(H,27,28)
InChIKeyVTIZDTHWWNIIJV-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.72
Rot. Bonds13

About 4-[[(2-ethoxy-2-phenylethyl)-(5-oxohexyl)amino]methyl]benzoic acid

4-[[(2-ethoxy-2-phenylethyl)-(5-oxohexyl)amino]methyl]benzoic acid (PubChem CID 144830109) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-[[(2-ethoxy-2-phenylethyl)-(5-oxohexyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-ethoxy-2-phenylethyl)-(5-oxohexyl)amino]methyl]benzoic acid
PubChem CID144830109
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name4-[[(2-ethoxy-2-phenylethyl)-(5-oxohexyl)amino]methyl]benzoic acid
SMILESCCOC(CN(CCCCC(C)=O)Cc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C24H31NO4/c1-3-29-23(21-10-5-4-6-11-21)18-25(16-8-7-9-19(2)26)17-20-12-14-22(15-13-20)24(27)28/h4-6,10-15,23H,3,7-9,16-18H2,1-2H3,(H,27,28)
InChIKeyVTIZDTHWWNIIJV-UHFFFAOYSA-N
XLogP4.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[[2-(3-chlorophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]-(9-oxodecyl)amino]methyl]benzoic acid
CID 144830150
4-[[4-carboxybutyl-[(2R)-2-phenyl-2-[[3-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid
CID 122533513
methyl 4-[[(5-ethoxy-5-oxopentyl)-(2-methoxy-2-phenylethyl)amino]methyl]benzoate
CID 91547880
4-[[5-hydroxypentyl-[2-phenyl-2-[(4-phenylmethoxyphenyl)methoxy]ethyl]amino]methyl]benzoic acid
CID 144830053
4-[[4-carboxybutyl-[(2R)-2-(3-isocyanophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid
CID 140738392
methyl 4-[[[2-[(3-tert-butylphenyl)methoxy]-2-phenylethyl]-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
CID 122500995
5-[benzyl(ethyl)amino]pentan-2-one
CID 62050785
4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid
CID 59265022
4-[(dipropylamino)methyl]benzoic acid;hydrochloride
CID 75531543
4-[ethoxy(phenyl)methyl]benzoic acid
CID 22745121
[(2S)-1-[4-[[(2S)-4-acetamido-2-acetyloxybutyl]-benzylamino]butyl-benzylamino]-6-oxoheptan-2-yl] acetate;sulfane
CID 159999660
methyl 4-[[2-(2-hydroxyphenyl)ethyl-(5-oxohexyl)amino]methyl]benzoate
CID 20828025

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-ethoxy-2-phenylethyl)-(5-oxohexyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-ethoxy-2-phenylethyl)-(5-oxohexyl)amino]methyl]benzoic acid (CID 144830109) is 4-[[(2-ethoxy-2-phenylethyl)-(5-oxohexyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-ethoxy-2-phenylethyl)-(5-oxohexyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-ethoxy-2-phenylethyl)-(5-oxohexyl)amino]methyl]benzoic acid is CCOC(CN(CCCCC(C)=O)Cc1ccc(C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-[[(2-ethoxy-2-phenylethyl)-(5-oxohexyl)amino]methyl]benzoic acid?
The InChIKey is VTIZDTHWWNIIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-3-29-23(21-10-5-4-6-11-21)18-25(16-8-7-9-19(2)26)17-20-12-14-22(15-13-20)24(27)28/h4-6,10-15,23H,3,7-9,16-18H2,1-2H3,(H,27,28).
What are the key properties of 4-[[(2-ethoxy-2-phenylethyl)-(5-oxohexyl)amino]methyl]benzoic acid?
4-[[(2-ethoxy-2-phenylethyl)-(5-oxohexyl)amino]methyl]benzoic acid has a molecular weight of 397.52 g/mol, XLogP of 4.72, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-ethoxy-2-phenylethyl)-(5-oxohexyl)amino]methyl]benzoic acid is sourced from PubChem (CID 144830109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).