3-[[3-(2-ethoxyethoxymethyl)anilino]methyl]benzoic acid

C19H23NO4 — CID 122029521

IUPAC3-[[3-(2-ethoxyethoxymethyl)anilino]methyl]benzoic acid
SMILESCCOCCOCc1cccc(NCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C19H23NO4/c1-2-23-9-10-24-14-16-6-4-8-18(12-16)20-13-15-5-3-7-17(11-15)19(21)22/h3-8,11-12,20H,2,9-10,13-14H2,1H3,(H,21,22)
InChIKeyZKKMJHPCUVFUMP-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.55
Rot. Bonds10

About 3-[[3-(2-ethoxyethoxymethyl)anilino]methyl]benzoic acid

3-[[3-(2-ethoxyethoxymethyl)anilino]methyl]benzoic acid (PubChem CID 122029521) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[[3-(2-ethoxyethoxymethyl)anilino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(2-ethoxyethoxymethyl)anilino]methyl]benzoic acid
PubChem CID122029521
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name3-[[3-(2-ethoxyethoxymethyl)anilino]methyl]benzoic acid
SMILESCCOCCOCc1cccc(NCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C19H23NO4/c1-2-23-9-10-24-14-16-6-4-8-18(12-16)20-13-15-5-3-7-17(11-15)19(21)22/h3-8,11-12,20H,2,9-10,13-14H2,1H3,(H,21,22)
InChIKeyZKKMJHPCUVFUMP-UHFFFAOYSA-N
XLogP3.55
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(2-propan-2-yloxyethoxymethyl)anilino]methyl]benzoic acid
CID 122029725
3-(2-ethoxyethylamino)benzoic acid
CID 102822375
3-[[3-ethoxycarbonyl-5-(methoxymethyl)anilino]methyl]benzoic acid
CID 122034668
3-[[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)amino]methyl]benzoic acid
CID 122034349
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid
CID 166909603
3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid
CID 4987566
3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid
CID 122031882
3-[(4-ethylphenyl)methoxymethyl]benzoic acid
CID 130382133
3-(2-ethoxyethoxy)-N-[[3-(2-ethoxyethoxy)phenyl]methyl]aniline
CID 54802131
3-[(2-ethoxyanilino)methyl]benzoic acid
CID 82096099
3-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249430

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-ethoxyethoxymethyl)anilino]methyl]benzoic acid?
The IUPAC name of 3-[[3-(2-ethoxyethoxymethyl)anilino]methyl]benzoic acid (CID 122029521) is 3-[[3-(2-ethoxyethoxymethyl)anilino]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-(2-ethoxyethoxymethyl)anilino]methyl]benzoic acid?
The canonical SMILES for 3-[[3-(2-ethoxyethoxymethyl)anilino]methyl]benzoic acid is CCOCCOCc1cccc(NCc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[3-(2-ethoxyethoxymethyl)anilino]methyl]benzoic acid?
The InChIKey is ZKKMJHPCUVFUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-2-23-9-10-24-14-16-6-4-8-18(12-16)20-13-15-5-3-7-17(11-15)19(21)22/h3-8,11-12,20H,2,9-10,13-14H2,1H3,(H,21,22).
What are the key properties of 3-[[3-(2-ethoxyethoxymethyl)anilino]methyl]benzoic acid?
3-[[3-(2-ethoxyethoxymethyl)anilino]methyl]benzoic acid has a molecular weight of 329.40 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-ethoxyethoxymethyl)anilino]methyl]benzoic acid is sourced from PubChem (CID 122029521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).