4-[4-[(2,2-dicyclopropylacetyl)amino]phenoxy]butanoic acid

C18H23NO4 — CID 120530788

IUPAC4-[4-[(2,2-dicyclopropylacetyl)amino]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(NC(=O)C(C2CC2)C2CC2)cc1
InChIInChI=1S/C18H23NO4/c20-16(21)2-1-11-23-15-9-7-14(8-10-15)19-18(22)17(12-3-4-12)13-5-6-13/h7-10,12-13,17H,1-6,11H2,(H,19,22)(H,20,21)
InChIKeyJNZWTMSZETWVDB-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.30
Rot. Bonds9

About 4-[4-[(2,2-dicyclopropylacetyl)amino]phenoxy]butanoic acid

4-[4-[(2,2-dicyclopropylacetyl)amino]phenoxy]butanoic acid (PubChem CID 120530788) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-[4-[(2,2-dicyclopropylacetyl)amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[(2,2-dicyclopropylacetyl)amino]phenoxy]butanoic acid
PubChem CID120530788
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name4-[4-[(2,2-dicyclopropylacetyl)amino]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(NC(=O)C(C2CC2)C2CC2)cc1
InChIInChI=1S/C18H23NO4/c20-16(21)2-1-11-23-15-9-7-14(8-10-15)19-18(22)17(12-3-4-12)13-5-6-13/h7-10,12-13,17H,1-6,11H2,(H,19,22)(H,20,21)
InChIKeyJNZWTMSZETWVDB-UHFFFAOYSA-N
XLogP3.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.30
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-[4-[[(2S)-2-phenylpropanoyl]amino]phenoxy]butanoic acid
CID 120688439
4-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenoxy]butanoic acid
CID 120530791
4-[4-[(4-chlorophenyl)carbamoyl]phenoxy]butanoic acid
CID 20984298
5-oxo-5-[4-(2-phenoxyethoxy)anilino]pentanoic acid
CID 4958221
5-(4-butoxyanilino)-5-oxopentanoic acid
CID 4939768
4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]butanoic acid;sulfane
CID 175451215
2-[4-(1-cyclopropylethylcarbamoylamino)phenoxy]acetic acid
CID 63773425
5-(4-anilinophenoxy)pentanoic acid
CID 43519556
4-[4-[[(3-cyclopentyl-2-methylpropanoyl)amino]methyl]phenoxy]butanoic acid
CID 119247037
4-(4-aminophenoxy)butanoic acid
CID 14451763
4-[4-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenoxy]butanoic acid
CID 120530746
5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,2-dicyclopropylacetyl)amino]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[(2,2-dicyclopropylacetyl)amino]phenoxy]butanoic acid (CID 120530788) is 4-[4-[(2,2-dicyclopropylacetyl)amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[(2,2-dicyclopropylacetyl)amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[(2,2-dicyclopropylacetyl)amino]phenoxy]butanoic acid is O=C(O)CCCOc1ccc(NC(=O)C(C2CC2)C2CC2)cc1.
What is the InChIKey of 4-[4-[(2,2-dicyclopropylacetyl)amino]phenoxy]butanoic acid?
The InChIKey is JNZWTMSZETWVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c20-16(21)2-1-11-23-15-9-7-14(8-10-15)19-18(22)17(12-3-4-12)13-5-6-13/h7-10,12-13,17H,1-6,11H2,(H,19,22)(H,20,21).
What are the key properties of 4-[4-[(2,2-dicyclopropylacetyl)amino]phenoxy]butanoic acid?
4-[4-[(2,2-dicyclopropylacetyl)amino]phenoxy]butanoic acid has a molecular weight of 317.39 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,2-dicyclopropylacetyl)amino]phenoxy]butanoic acid is sourced from PubChem (CID 120530788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).