3-[2-[2-(2-propan-2-ylimidazol-1-yl)propanoylamino]ethoxy]benzoic acid

C18H23N3O4 — CID 121498392

IUPAC3-[2-[2-(2-propan-2-ylimidazol-1-yl)propanoylamino]ethoxy]benzoic acid
SMILESCC(C)c1nccn1C(C)C(=O)NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C18H23N3O4/c1-12(2)16-19-7-9-21(16)13(3)17(22)20-8-10-25-15-6-4-5-14(11-15)18(23)24/h4-7,9,11-13H,8,10H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyZVEMDBNEMDFKQS-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.46
Rot. Bonds8

About 3-[2-[2-(2-propan-2-ylimidazol-1-yl)propanoylamino]ethoxy]benzoic acid

3-[2-[2-(2-propan-2-ylimidazol-1-yl)propanoylamino]ethoxy]benzoic acid (PubChem CID 121498392) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[2-[2-(2-propan-2-ylimidazol-1-yl)propanoylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-(2-propan-2-ylimidazol-1-yl)propanoylamino]ethoxy]benzoic acid
PubChem CID121498392
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name3-[2-[2-(2-propan-2-ylimidazol-1-yl)propanoylamino]ethoxy]benzoic acid
SMILESCC(C)c1nccn1C(C)C(=O)NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C18H23N3O4/c1-12(2)16-19-7-9-21(16)13(3)17(22)20-8-10-25-15-6-4-5-14(11-15)18(23)24/h4-7,9,11-13H,8,10H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyZVEMDBNEMDFKQS-UHFFFAOYSA-N
XLogP2.46
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[(2R)-2-ethylsulfanylpropanoyl]amino]ethoxy]benzoic acid
CID 125178578
3-[2-(2-ethylsulfanylpropanoylamino)ethoxy]benzoic acid
CID 118795726
3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid
CID 98039259
N-[2-(3-aminophenoxy)ethyl]-2-pyrazol-1-ylpropanamide
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3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid
CID 103252192
3-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethoxy]benzoic acid
CID 103260045
3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid
CID 103254857
(2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide
CID 97274088
(2R)-2-(2-propan-2-ylimidazol-1-yl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 97200953
3-[2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]ethoxy]benzoic acid
CID 91776870
N-[2-(3-aminophenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 63237235

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-propan-2-ylimidazol-1-yl)propanoylamino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[2-(2-propan-2-ylimidazol-1-yl)propanoylamino]ethoxy]benzoic acid (CID 121498392) is 3-[2-[2-(2-propan-2-ylimidazol-1-yl)propanoylamino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[2-(2-propan-2-ylimidazol-1-yl)propanoylamino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[2-(2-propan-2-ylimidazol-1-yl)propanoylamino]ethoxy]benzoic acid is CC(C)c1nccn1C(C)C(=O)NCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[2-(2-propan-2-ylimidazol-1-yl)propanoylamino]ethoxy]benzoic acid?
The InChIKey is ZVEMDBNEMDFKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12(2)16-19-7-9-21(16)13(3)17(22)20-8-10-25-15-6-4-5-14(11-15)18(23)24/h4-7,9,11-13H,8,10H2,1-3H3,(H,20,22)(H,23,24).
What are the key properties of 3-[2-[2-(2-propan-2-ylimidazol-1-yl)propanoylamino]ethoxy]benzoic acid?
3-[2-[2-(2-propan-2-ylimidazol-1-yl)propanoylamino]ethoxy]benzoic acid has a molecular weight of 345.40 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-propan-2-ylimidazol-1-yl)propanoylamino]ethoxy]benzoic acid is sourced from PubChem (CID 121498392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).