3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid

C16H23NO4 — CID 82317929

IUPAC3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid
SMILESCCCCN(CCC(=O)O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C16H23NO4/c1-3-5-11-17(12-10-15(18)19)14-8-6-13(7-9-14)16(20)21-4-2/h6-9H,3-5,10-12H2,1-2H3,(H,18,19)
InChIKeyBZARHFKRXLKZHM-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.94
Rot. Bonds9

About 3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid

3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid (PubChem CID 82317929) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid
PubChem CID82317929
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid
SMILESCCCCN(CCC(=O)O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C16H23NO4/c1-3-5-11-17(12-10-15(18)19)14-8-6-13(7-9-14)16(20)21-4-2/h6-9H,3-5,10-12H2,1-2H3,(H,18,19)
InChIKeyBZARHFKRXLKZHM-UHFFFAOYSA-N
XLogP2.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-carboxyethyl(hexyl)amino]benzoic acid
CID 82318275
3-[4-ethoxycarbonyl-N-(2-methylpropanoyl)anilino]propanoic acid
CID 95533641
2-[4-(dibutylamino)benzoyl]oxyethanesulfonic acid
CID 129061799
4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid
CID 95532684
3-(N-pentyl-4-propan-2-ylanilino)propanoic acid
CID 82318132
6-(4-ethoxycarbonylphenyl)-6-oxohexanoic acid
CID 131863189
3-(4-ethoxycarbonyl-N-propylanilino)-2-methylpropanoic acid
CID 82317833
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
ethyl 2-amino-5-(dibutylamino)benzoate
CID 63425143
ethyl 4-[heptyl(propan-2-yl)amino]benzoate
CID 139788803
ethyl 4-[3-[acetyl(butyl)amino]propanoylamino]benzoate
CID 113115882
3-(N-butylanilino)propanamide
CID 63172183

Frequently Asked Questions

What is the IUPAC name of 3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid?
The IUPAC name of 3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid (CID 82317929) is 3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid.
What is the SMILES notation for 3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid?
The canonical SMILES for 3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid is CCCCN(CCC(=O)O)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of 3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid?
The InChIKey is BZARHFKRXLKZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-5-11-17(12-10-15(18)19)14-8-6-13(7-9-14)16(20)21-4-2/h6-9H,3-5,10-12H2,1-2H3,(H,18,19).
What are the key properties of 3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid?
3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid is sourced from PubChem (CID 82317929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).