4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid

C14H19NO4 — CID 64578353

IUPAC4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid
SMILESCCOC(=O)CCCNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO4/c1-2-19-13(16)4-3-9-15-10-11-5-7-12(8-6-11)14(17)18/h5-8,15H,2-4,9-10H2,1H3,(H,17,18)
InChIKeyVURWIKAVEJHYNB-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.82
Rot. Bonds8

About 4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid

4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid (PubChem CID 64578353) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid
PubChem CID64578353
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid
SMILESCCOC(=O)CCCNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO4/c1-2-19-13(16)4-3-9-15-10-11-5-7-12(8-6-11)14(17)18/h5-8,15H,2-4,9-10H2,1H3,(H,17,18)
InChIKeyVURWIKAVEJHYNB-UHFFFAOYSA-N
XLogP1.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid
CID 103252914
ethyl 5-(benzylamino)pentanoate;hydrochloride
CID 6602878
ethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate
CID 79984845
methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate
CID 60649490
4-[(3-ethoxypropylamino)methyl]benzoic acid;hydrochloride
CID 17157552
ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate
CID 66473246
methyl 8-[[4-(4-ethoxy-4-oxobutyl)phenyl]methylamino]octanoate
CID 129315330
ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate
CID 64580460
4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride
CID 17159605
ethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate
CID 60648259
ethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate
CID 64580647

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid (CID 64578353) is 4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid is CCOC(=O)CCCNCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid?
The InChIKey is VURWIKAVEJHYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-19-13(16)4-3-9-15-10-11-5-7-12(8-6-11)14(17)18/h5-8,15H,2-4,9-10H2,1H3,(H,17,18).
What are the key properties of 4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid?
4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid is sourced from PubChem (CID 64578353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).