2-[[4-(carboxymethyl)-N-ethylanilino]methyl]benzoic acid

C18H19NO4 — CID 23333596

IUPAC2-[[4-(carboxymethyl)-N-ethylanilino]methyl]benzoic acid
SMILESCCN(Cc1ccccc1C(=O)O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C18H19NO4/c1-2-19(12-14-5-3-4-6-16(14)18(22)23)15-9-7-13(8-10-15)11-17(20)21/h3-10H,2,11-12H2,1H3,(H,20,21)(H,22,23)
InChIKeyZRLQCOKVBBUAMG-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.04
Rot. Bonds7

About 2-[[4-(carboxymethyl)-N-ethylanilino]methyl]benzoic acid

2-[[4-(carboxymethyl)-N-ethylanilino]methyl]benzoic acid (PubChem CID 23333596) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[[4-(carboxymethyl)-N-ethylanilino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(carboxymethyl)-N-ethylanilino]methyl]benzoic acid
PubChem CID23333596
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2-[[4-(carboxymethyl)-N-ethylanilino]methyl]benzoic acid
SMILESCCN(Cc1ccccc1C(=O)O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C18H19NO4/c1-2-19(12-14-5-3-4-6-16(14)18(22)23)15-9-7-13(8-10-15)11-17(20)21/h3-10H,2,11-12H2,1H3,(H,20,21)(H,22,23)
InChIKeyZRLQCOKVBBUAMG-UHFFFAOYSA-N
XLogP3.04
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[[ethyl(methyl)amino]methyl]benzoic acid
CID 43473290
2-[(N-ethyl-4-fluoroanilino)methyl]benzohydrazide
CID 63584881
5-[(N-ethylanilino)methyl]-2-fluorobenzoic acid
CID 107880589
2-[2-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid
CID 22269735
2-ethylbenzoic acid;tungsten
CID 23518478
2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane
CID 21269133
2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid
CID 730395
2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 43473283
N-[[4-(diethylamino)phenyl]methyl]-2-phenylacetamide
CID 99839692
3-chloro-4-[(N-ethylanilino)methyl]benzoic acid
CID 102669786
2-[2-(diethylamino)-2-oxoethyl]benzoic acid
CID 115923676
2-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486668

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(carboxymethyl)-N-ethylanilino]methyl]benzoic acid?
The IUPAC name of 2-[[4-(carboxymethyl)-N-ethylanilino]methyl]benzoic acid (CID 23333596) is 2-[[4-(carboxymethyl)-N-ethylanilino]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-(carboxymethyl)-N-ethylanilino]methyl]benzoic acid?
The canonical SMILES for 2-[[4-(carboxymethyl)-N-ethylanilino]methyl]benzoic acid is CCN(Cc1ccccc1C(=O)O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[[4-(carboxymethyl)-N-ethylanilino]methyl]benzoic acid?
The InChIKey is ZRLQCOKVBBUAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-2-19(12-14-5-3-4-6-16(14)18(22)23)15-9-7-13(8-10-15)11-17(20)21/h3-10H,2,11-12H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[4-(carboxymethyl)-N-ethylanilino]methyl]benzoic acid?
2-[[4-(carboxymethyl)-N-ethylanilino]methyl]benzoic acid has a molecular weight of 313.35 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(carboxymethyl)-N-ethylanilino]methyl]benzoic acid is sourced from PubChem (CID 23333596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).