3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethoxy]benzoic acid

C15H21NO5 — CID 43214917

IUPAC3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethoxy]benzoic acid
SMILESCC(C)OCCCNC(=O)COc1cccc(C(=O)O)c1
InChIInChI=1S/C15H21NO5/c1-11(2)20-8-4-7-16-14(17)10-21-13-6-3-5-12(9-13)15(18)19/h3,5-6,9,11H,4,7-8,10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyKJNBONSXQFHGBW-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.69
Rot. Bonds9

About 3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethoxy]benzoic acid

3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethoxy]benzoic acid (PubChem CID 43214917) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethoxy]benzoic acid
PubChem CID43214917
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethoxy]benzoic acid
SMILESCC(C)OCCCNC(=O)COc1cccc(C(=O)O)c1
InChIInChI=1S/C15H21NO5/c1-11(2)20-8-4-7-16-14(17)10-21-13-6-3-5-12(9-13)15(18)19/h3,5-6,9,11H,4,7-8,10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyKJNBONSXQFHGBW-UHFFFAOYSA-N
XLogP1.69
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 43214257
3-[3-(2-propan-2-yloxyethoxy)propoxy]benzoic acid
CID 63073446
3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethoxy]benzoic acid
CID 45396627
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
3-[2-[[2-[[[2-(3-carboxyphenoxy)acetyl]amino]methyl]-3-(dimethylamino)propyl]amino]-2-oxoethoxy]benzoic acid
CID 69072835
3-[2-[[3-[[2-(3-carboxyphenoxy)acetyl]amino]-2-(dimethylamino)propyl]amino]-2-oxoethoxy]benzoic acid
CID 69068651
2-(3-acetylphenoxy)-N-(3-hydroxypropyl)acetamide
CID 78855114
3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid
CID 43214258
3-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoic acid
CID 43214241
3-[2-(carbamoylamino)-2-oxoethoxy]benzoic acid
CID 16784050
2-[3-(1-hydroxyethyl)phenoxy]-N-(3-methoxypropyl)acetamide
CID 61486589
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethoxy]benzoic acid?
The IUPAC name of 3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethoxy]benzoic acid (CID 43214917) is 3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethoxy]benzoic acid is CC(C)OCCCNC(=O)COc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethoxy]benzoic acid?
The InChIKey is KJNBONSXQFHGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-11(2)20-8-4-7-16-14(17)10-21-13-6-3-5-12(9-13)15(18)19/h3,5-6,9,11H,4,7-8,10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethoxy]benzoic acid?
3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethoxy]benzoic acid has a molecular weight of 295.33 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethoxy]benzoic acid is sourced from PubChem (CID 43214917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).