4-[2-[(2-pentoxyacetyl)amino]ethyl]benzoic acid

C16H23NO4 — CID 119168616

IUPAC4-[2-[(2-pentoxyacetyl)amino]ethyl]benzoic acid
SMILESCCCCCOCC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-2-3-4-11-21-12-15(18)17-10-9-13-5-7-14(8-6-13)16(19)20/h5-8H,2-4,9-12H2,1H3,(H,17,18)(H,19,20)
InChIKeyCJJSHXCZJMKLEW-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.25
Rot. Bonds10

About 4-[2-[(2-pentoxyacetyl)amino]ethyl]benzoic acid

4-[2-[(2-pentoxyacetyl)amino]ethyl]benzoic acid (PubChem CID 119168616) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[2-[(2-pentoxyacetyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2-pentoxyacetyl)amino]ethyl]benzoic acid
PubChem CID119168616
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-[2-[(2-pentoxyacetyl)amino]ethyl]benzoic acid
SMILESCCCCCOCC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-2-3-4-11-21-12-15(18)17-10-9-13-5-7-14(8-6-13)16(19)20/h5-8H,2-4,9-12H2,1H3,(H,17,18)(H,19,20)
InChIKeyCJJSHXCZJMKLEW-UHFFFAOYSA-N
XLogP2.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
4-[2-[[methyl(pentyl)carbamoyl]amino]ethyl]benzoic acid
CID 61198157
4-[2-(4-propan-2-yloxybutanoylamino)ethyl]benzoic acid
CID 120684378
4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid
CID 119168684
4-[2-(butylamino)-2-oxoethoxy]benzoic acid
CID 22645381
3-[2-[(2-ethoxyacetyl)amino]ethyl]benzoic acid
CID 63795816
benzoic acid;1-pentoxypentane
CID 70815519
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]benzoic acid
CID 45347528
ethane;4-propylbenzoic acid
CID 91047964
4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid
CID 79256871

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-pentoxyacetyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2-pentoxyacetyl)amino]ethyl]benzoic acid (CID 119168616) is 4-[2-[(2-pentoxyacetyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2-pentoxyacetyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2-pentoxyacetyl)amino]ethyl]benzoic acid is CCCCCOCC(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(2-pentoxyacetyl)amino]ethyl]benzoic acid?
The InChIKey is CJJSHXCZJMKLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-2-3-4-11-21-12-15(18)17-10-9-13-5-7-14(8-6-13)16(19)20/h5-8H,2-4,9-12H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[2-[(2-pentoxyacetyl)amino]ethyl]benzoic acid?
4-[2-[(2-pentoxyacetyl)amino]ethyl]benzoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-pentoxyacetyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 119168616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).