4-[[ethyl(1-thiophen-3-ylpropan-2-yl)amino]methyl]benzoic acid

C17H21NO2S — CID 122033177

IUPAC4-[[ethyl(1-thiophen-3-ylpropan-2-yl)amino]methyl]benzoic acid
SMILESCCN(Cc1ccc(C(=O)O)cc1)C(C)Cc1ccsc1
InChIInChI=1S/C17H21NO2S/c1-3-18(13(2)10-15-8-9-21-12-15)11-14-4-6-16(7-5-14)17(19)20/h4-9,12-13H,3,10-11H2,1-2H3,(H,19,20)
InChIKeyVPXRYJQTWBBANM-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.90
Rot. Bonds7

About 4-[[ethyl(1-thiophen-3-ylpropan-2-yl)amino]methyl]benzoic acid

4-[[ethyl(1-thiophen-3-ylpropan-2-yl)amino]methyl]benzoic acid (PubChem CID 122033177) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-[[ethyl(1-thiophen-3-ylpropan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[ethyl(1-thiophen-3-ylpropan-2-yl)amino]methyl]benzoic acid
PubChem CID122033177
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name4-[[ethyl(1-thiophen-3-ylpropan-2-yl)amino]methyl]benzoic acid
SMILESCCN(Cc1ccc(C(=O)O)cc1)C(C)Cc1ccsc1
InChIInChI=1S/C17H21NO2S/c1-3-18(13(2)10-15-8-9-21-12-15)11-14-4-6-16(7-5-14)17(19)20/h4-9,12-13H,3,10-11H2,1-2H3,(H,19,20)
InChIKeyVPXRYJQTWBBANM-UHFFFAOYSA-N
XLogP3.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[ethyl(1-thiophen-3-ylpropan-2-yl)amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[ethyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 122020728
4-[[ethyl(pentan-3-yl)amino]methyl]benzoic acid
CID 122034478
5-[methyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]furan-2-carboxylic acid
CID 154751955
2-[ethyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]pyridine-4-carboxylic acid
CID 122056280
5-[methyl-[(2S)-1-thiophen-3-ylpropan-2-yl]carbamoyl]pyridine-2-carboxylic acid
CID 129414965
4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]benzoic acid
CID 119353542
4-[[methyl(thiophen-3-ylmethyl)sulfamoyl]methyl]benzoic acid
CID 43528166
1-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carboxylic acid
CID 61477345
4-[2-[butan-2-yl(ethyl)amino]ethyl]benzoic acid
CID 167283550
5-[1-[methyl(thiophen-3-ylmethyl)amino]ethyl]furan-2-carboxylic acid
CID 79084704
4-(2-methylbutanoyloxymethyl)benzoic acid
CID 59266761
2-ethyl-6-[methyl(thiophen-3-ylmethyl)amino]pyridine-4-carboxylic acid
CID 113380132

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl(1-thiophen-3-ylpropan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[ethyl(1-thiophen-3-ylpropan-2-yl)amino]methyl]benzoic acid (CID 122033177) is 4-[[ethyl(1-thiophen-3-ylpropan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[ethyl(1-thiophen-3-ylpropan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[ethyl(1-thiophen-3-ylpropan-2-yl)amino]methyl]benzoic acid is CCN(Cc1ccc(C(=O)O)cc1)C(C)Cc1ccsc1.
What is the InChIKey of 4-[[ethyl(1-thiophen-3-ylpropan-2-yl)amino]methyl]benzoic acid?
The InChIKey is VPXRYJQTWBBANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-3-18(13(2)10-15-8-9-21-12-15)11-14-4-6-16(7-5-14)17(19)20/h4-9,12-13H,3,10-11H2,1-2H3,(H,19,20).
What are the key properties of 4-[[ethyl(1-thiophen-3-ylpropan-2-yl)amino]methyl]benzoic acid?
4-[[ethyl(1-thiophen-3-ylpropan-2-yl)amino]methyl]benzoic acid has a molecular weight of 303.43 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl(1-thiophen-3-ylpropan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 122033177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).