5-[4-(4-aminophenoxy)anilino]-5-oxopentanoic acid

C17H18N2O4 — CID 18877669

IUPAC5-[4-(4-aminophenoxy)anilino]-5-oxopentanoic acid
SMILESNc1ccc(Oc2ccc(NC(=O)CCCC(=O)O)cc2)cc1
InChIInChI=1S/C17H18N2O4/c18-12-4-8-14(9-5-12)23-15-10-6-13(7-11-15)19-16(20)2-1-3-17(21)22/h4-11H,1-3,18H2,(H,19,20)(H,21,22)
InChIKeyAPKFXHDTMKIZAP-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.25
Rot. Bonds7

About 5-[4-(4-aminophenoxy)anilino]-5-oxopentanoic acid

5-[4-(4-aminophenoxy)anilino]-5-oxopentanoic acid (PubChem CID 18877669) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 5-[4-(4-aminophenoxy)anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(4-aminophenoxy)anilino]-5-oxopentanoic acid
PubChem CID18877669
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name5-[4-(4-aminophenoxy)anilino]-5-oxopentanoic acid
SMILESNc1ccc(Oc2ccc(NC(=O)CCCC(=O)O)cc2)cc1
InChIInChI=1S/C17H18N2O4/c18-12-4-8-14(9-5-12)23-15-10-6-13(7-11-15)19-16(20)2-1-3-17(21)22/h4-11H,1-3,18H2,(H,19,20)(H,21,22)
InChIKeyAPKFXHDTMKIZAP-UHFFFAOYSA-N
XLogP3.25
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-oxo-5-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]pentanoic acid
CID 4178212
6-(4-methoxyanilino)-6-oxohexanoic acid
CID 19422065
5-oxo-5-[4-(2-phenoxyethoxy)anilino]pentanoic acid
CID 4958221
5-(4-butoxyanilino)-5-oxopentanoic acid
CID 4939768
4-amino-N-(4-aminophenyl)butanamide
CID 90105668
N-[4-[4-(heptanoylamino)phenoxy]phenyl]heptanamide
CID 3351099
5-chloro-N-(4-phenoxyphenyl)pentanamide
CID 28971507
5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430
5-(4-butan-2-yloxyanilino)-5-oxopentanoic acid
CID 17160602
5-[4-(carboxymethyl)anilino]-5-oxopentanoic acid
CID 756962
5-[4-(4-methoxyphenoxy)anilino]-5-oxopentanoate
CID 6953047
5-[4-(1-methylpiperidin-4-yl)oxyanilino]-5-oxopentanoic acid
CID 131939316

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-aminophenoxy)anilino]-5-oxopentanoic acid?
The IUPAC name of 5-[4-(4-aminophenoxy)anilino]-5-oxopentanoic acid (CID 18877669) is 5-[4-(4-aminophenoxy)anilino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-(4-aminophenoxy)anilino]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-(4-aminophenoxy)anilino]-5-oxopentanoic acid is Nc1ccc(Oc2ccc(NC(=O)CCCC(=O)O)cc2)cc1.
What is the InChIKey of 5-[4-(4-aminophenoxy)anilino]-5-oxopentanoic acid?
The InChIKey is APKFXHDTMKIZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c18-12-4-8-14(9-5-12)23-15-10-6-13(7-11-15)19-16(20)2-1-3-17(21)22/h4-11H,1-3,18H2,(H,19,20)(H,21,22).
What are the key properties of 5-[4-(4-aminophenoxy)anilino]-5-oxopentanoic acid?
5-[4-(4-aminophenoxy)anilino]-5-oxopentanoic acid has a molecular weight of 314.34 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-aminophenoxy)anilino]-5-oxopentanoic acid is sourced from PubChem (CID 18877669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).