4-[[[1-(4-ethoxyphenyl)-2-methoxyethyl]amino]methyl]benzoic acid

C19H23NO4 — CID 122034082

IUPAC4-[[[1-(4-ethoxyphenyl)-2-methoxyethyl]amino]methyl]benzoic acid
SMILESCCOc1ccc(C(COC)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H23NO4/c1-3-24-17-10-8-15(9-11-17)18(13-23-2)20-12-14-4-6-16(7-5-14)19(21)22/h4-11,18,20H,3,12-13H2,1-2H3,(H,21,22)
InChIKeyPNNPUYKSYRWTAG-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.26
Rot. Bonds9

About 4-[[[1-(4-ethoxyphenyl)-2-methoxyethyl]amino]methyl]benzoic acid

4-[[[1-(4-ethoxyphenyl)-2-methoxyethyl]amino]methyl]benzoic acid (PubChem CID 122034082) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-[[[1-(4-ethoxyphenyl)-2-methoxyethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(4-ethoxyphenyl)-2-methoxyethyl]amino]methyl]benzoic acid
PubChem CID122034082
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name4-[[[1-(4-ethoxyphenyl)-2-methoxyethyl]amino]methyl]benzoic acid
SMILESCCOc1ccc(C(COC)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H23NO4/c1-3-24-17-10-8-15(9-11-17)18(13-23-2)20-12-14-4-6-16(7-5-14)19(21)22/h4-11,18,20H,3,12-13H2,1-2H3,(H,21,22)
InChIKeyPNNPUYKSYRWTAG-UHFFFAOYSA-N
XLogP3.26
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458588
4-[[1-(4-propoxyphenyl)ethylamino]methyl]benzoic acid
CID 122030771
4-[(4-ethoxyphenyl)methyl]benzoic acid
CID 116927188
N-[1-(4-ethoxyphenyl)-2-methoxyethyl]prop-2-yn-1-amine
CID 122134000
2-[(4-ethoxyphenyl)methylamino]propanoic acid
CID 43466880
N-[(1S)-1-(4-ethoxyphenyl)-2-methoxyethyl]thiomorpholine-4-carboxamide
CID 124847644
2-(4-ethoxyphenyl)-2-[(4-methylphenyl)methylamino]acetic acid
CID 82344798
[4-[[(2-methoxy-1-phenylethyl)amino]methyl]phenyl]methanol
CID 103947386
N-[(1S)-1-(4-ethoxyphenyl)-2-methoxyethyl]-6-methylpyridine-3-carboxamide
CID 124730066
4-[[(1-methoxy-4-methylpentan-2-yl)amino]methyl]benzoic acid
CID 122036106
4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid
CID 82139689
4-[[(4-ethoxyphenyl)carbamothioylamino]methyl]benzoic acid
CID 17284489

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(4-ethoxyphenyl)-2-methoxyethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(4-ethoxyphenyl)-2-methoxyethyl]amino]methyl]benzoic acid (CID 122034082) is 4-[[[1-(4-ethoxyphenyl)-2-methoxyethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(4-ethoxyphenyl)-2-methoxyethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(4-ethoxyphenyl)-2-methoxyethyl]amino]methyl]benzoic acid is CCOc1ccc(C(COC)NCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[[1-(4-ethoxyphenyl)-2-methoxyethyl]amino]methyl]benzoic acid?
The InChIKey is PNNPUYKSYRWTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-3-24-17-10-8-15(9-11-17)18(13-23-2)20-12-14-4-6-16(7-5-14)19(21)22/h4-11,18,20H,3,12-13H2,1-2H3,(H,21,22).
What are the key properties of 4-[[[1-(4-ethoxyphenyl)-2-methoxyethyl]amino]methyl]benzoic acid?
4-[[[1-(4-ethoxyphenyl)-2-methoxyethyl]amino]methyl]benzoic acid has a molecular weight of 329.40 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(4-ethoxyphenyl)-2-methoxyethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122034082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).