4-[4-(azepan-1-yl)anilino]-4-oxobutanoic acid

C16H22N2O3 — CID 776847

IUPAC4-[4-(azepan-1-yl)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C16H22N2O3/c19-15(9-10-16(20)21)17-13-5-7-14(8-6-13)18-11-3-1-2-4-12-18/h5-8H,1-4,9-12H2,(H,17,19)(H,20,21)
InChIKeyQIQXSDGBZBAACD-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.87
Rot. Bonds5

About 4-[4-(azepan-1-yl)anilino]-4-oxobutanoic acid

4-[4-(azepan-1-yl)anilino]-4-oxobutanoic acid (PubChem CID 776847) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[4-(azepan-1-yl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(azepan-1-yl)anilino]-4-oxobutanoic acid
PubChem CID776847
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-[4-(azepan-1-yl)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C16H22N2O3/c19-15(9-10-16(20)21)17-13-5-7-14(8-6-13)18-11-3-1-2-4-12-18/h5-8H,1-4,9-12H2,(H,17,19)(H,20,21)
InChIKeyQIQXSDGBZBAACD-UHFFFAOYSA-N
XLogP2.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(azepan-1-yl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(azepan-1-yl)anilino]-4-oxobutanoic acid (CID 776847) is 4-[4-(azepan-1-yl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(azepan-1-yl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(azepan-1-yl)anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of 4-[4-(azepan-1-yl)anilino]-4-oxobutanoic acid?
The InChIKey is QIQXSDGBZBAACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-15(9-10-16(20)21)17-13-5-7-14(8-6-13)18-11-3-1-2-4-12-18/h5-8H,1-4,9-12H2,(H,17,19)(H,20,21).
What are the key properties of 4-[4-(azepan-1-yl)anilino]-4-oxobutanoic acid?
4-[4-(azepan-1-yl)anilino]-4-oxobutanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azepan-1-yl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 776847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).