2-ethyl-6-(propoxycarbonylamino)benzoic acid

C13H17NO4 — CID 19845860

IUPAC2-ethyl-6-(propoxycarbonylamino)benzoic acid
SMILESCCCOC(=O)Nc1cccc(CC)c1C(=O)O
InChIInChI=1S/C13H17NO4/c1-3-8-18-13(17)14-10-7-5-6-9(4-2)11(10)12(15)16/h5-7H,3-4,8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyRHVRVAGYQZOIQS-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.91
Rot. Bonds5

About 2-ethyl-6-(propoxycarbonylamino)benzoic acid

2-ethyl-6-(propoxycarbonylamino)benzoic acid (PubChem CID 19845860) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-ethyl-6-(propoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name2-ethyl-6-(propoxycarbonylamino)benzoic acid
PubChem CID19845860
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-ethyl-6-(propoxycarbonylamino)benzoic acid
SMILESCCCOC(=O)Nc1cccc(CC)c1C(=O)O
InChIInChI=1S/C13H17NO4/c1-3-8-18-13(17)14-10-7-5-6-9(4-2)11(10)12(15)16/h5-7H,3-4,8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyRHVRVAGYQZOIQS-UHFFFAOYSA-N
XLogP2.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(butoxycarbonylamino)-6-propylbenzoic acid
CID 19845692
2-(butoxycarbonylamino)-6-butylbenzoic acid
CID 19845684
2-ethyl-6-hydrazinylbenzoic acid
CID 130775048
2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid
CID 19845780
benzyl 2-(ethoxycarbonylamino)-6-ethylbenzoate
CID 70462844
3-[2-(butoxycarbonylamino)phenyl]propanoic acid
CID 70037125
3-ethylphthalic acid;propyl 2-hydroxyacetate
CID 158831271
[4-(propoxycarbonylamino)phenyl]carbamic acid
CID 70130219
butyl N-(2,6-diethylphenyl)carbamate
CID 19174090
propyl N-(7-hydroxynaphthalen-1-yl)carbamate
CID 19768158
2-hydroxy-6-(2-phenylsulfanylethoxycarbonylamino)benzoic acid
CID 19000796
3-(decoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000845

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(propoxycarbonylamino)benzoic acid?
The IUPAC name of 2-ethyl-6-(propoxycarbonylamino)benzoic acid (CID 19845860) is 2-ethyl-6-(propoxycarbonylamino)benzoic acid.
What is the SMILES notation for 2-ethyl-6-(propoxycarbonylamino)benzoic acid?
The canonical SMILES for 2-ethyl-6-(propoxycarbonylamino)benzoic acid is CCCOC(=O)Nc1cccc(CC)c1C(=O)O.
What is the InChIKey of 2-ethyl-6-(propoxycarbonylamino)benzoic acid?
The InChIKey is RHVRVAGYQZOIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-8-18-13(17)14-10-7-5-6-9(4-2)11(10)12(15)16/h5-7H,3-4,8H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 2-ethyl-6-(propoxycarbonylamino)benzoic acid?
2-ethyl-6-(propoxycarbonylamino)benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(propoxycarbonylamino)benzoic acid is sourced from PubChem (CID 19845860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).