3-(4-ethoxycarbonyl-N-propylanilino)-2-methylpropanoic acid

C16H23NO4 — CID 82317833

IUPAC3-(4-ethoxycarbonyl-N-propylanilino)-2-methylpropanoic acid
SMILESCCCN(CC(C)C(=O)O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C16H23NO4/c1-4-10-17(11-12(3)15(18)19)14-8-6-13(7-9-14)16(20)21-5-2/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeyQAYILFGQBQEFOL-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.80
Rot. Bonds8

About 3-(4-ethoxycarbonyl-N-propylanilino)-2-methylpropanoic acid

3-(4-ethoxycarbonyl-N-propylanilino)-2-methylpropanoic acid (PubChem CID 82317833) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-(4-ethoxycarbonyl-N-propylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-ethoxycarbonyl-N-propylanilino)-2-methylpropanoic acid
PubChem CID82317833
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-(4-ethoxycarbonyl-N-propylanilino)-2-methylpropanoic acid
SMILESCCCN(CC(C)C(=O)O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C16H23NO4/c1-4-10-17(11-12(3)15(18)19)14-8-6-13(7-9-14)16(20)21-5-2/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeyQAYILFGQBQEFOL-UHFFFAOYSA-N
XLogP2.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid
CID 82317884
2-methyl-3-[N-propyl-4-(trifluoromethyl)anilino]propanoic acid
CID 82317921
3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid
CID 82318061
3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317923
3-[4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]-2-methylpropanoic acid
CID 82319869
propan-2-yl 4-(dipropylamino)benzoate
CID 139770172
3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid
CID 82317929
ethyl 4-[2-hydroxypropyl(methyl)amino]benzoate
CID 101131905
3-(4-methoxy-N-pentylanilino)-2-methylpropanoic acid
CID 82318188
ethyl 4-[heptyl(propan-2-yl)amino]benzoate
CID 139788803
ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
CID 14669998
(2R)-5-(4-ethoxycarbonylanilino)-2-methyl-5-oxopentanoic acid
CID 845245

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxycarbonyl-N-propylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(4-ethoxycarbonyl-N-propylanilino)-2-methylpropanoic acid (CID 82317833) is 3-(4-ethoxycarbonyl-N-propylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-ethoxycarbonyl-N-propylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-ethoxycarbonyl-N-propylanilino)-2-methylpropanoic acid is CCCN(CC(C)C(=O)O)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of 3-(4-ethoxycarbonyl-N-propylanilino)-2-methylpropanoic acid?
The InChIKey is QAYILFGQBQEFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-10-17(11-12(3)15(18)19)14-8-6-13(7-9-14)16(20)21-5-2/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,19).
What are the key properties of 3-(4-ethoxycarbonyl-N-propylanilino)-2-methylpropanoic acid?
3-(4-ethoxycarbonyl-N-propylanilino)-2-methylpropanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxycarbonyl-N-propylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82317833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).