4-[2-(azepane-1-carbonyl)anilino]-4-oxobutanoic acid

C17H22N2O4 — CID 4937810

IUPAC4-[2-(azepane-1-carbonyl)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C17H22N2O4/c20-15(9-10-16(21)22)18-14-8-4-3-7-13(14)17(23)19-11-5-1-2-6-12-19/h3-4,7-8H,1-2,5-6,9-12H2,(H,18,20)(H,21,22)
InChIKeyTXAOZSUSBBEFJG-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.51
Rot. Bonds5

About 4-[2-(azepane-1-carbonyl)anilino]-4-oxobutanoic acid

4-[2-(azepane-1-carbonyl)anilino]-4-oxobutanoic acid (PubChem CID 4937810) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-[2-(azepane-1-carbonyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(azepane-1-carbonyl)anilino]-4-oxobutanoic acid
PubChem CID4937810
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name4-[2-(azepane-1-carbonyl)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C17H22N2O4/c20-15(9-10-16(21)22)18-14-8-4-3-7-13(14)17(23)19-11-5-1-2-6-12-19/h3-4,7-8H,1-2,5-6,9-12H2,(H,18,20)(H,21,22)
InChIKeyTXAOZSUSBBEFJG-UHFFFAOYSA-N
XLogP2.51
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepane-1-carbonyl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(azepane-1-carbonyl)anilino]-4-oxobutanoic acid (CID 4937810) is 4-[2-(azepane-1-carbonyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(azepane-1-carbonyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(azepane-1-carbonyl)anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccccc1C(=O)N1CCCCCC1.
What is the InChIKey of 4-[2-(azepane-1-carbonyl)anilino]-4-oxobutanoic acid?
The InChIKey is TXAOZSUSBBEFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c20-15(9-10-16(21)22)18-14-8-4-3-7-13(14)17(23)19-11-5-1-2-6-12-19/h3-4,7-8H,1-2,5-6,9-12H2,(H,18,20)(H,21,22).
What are the key properties of 4-[2-(azepane-1-carbonyl)anilino]-4-oxobutanoic acid?
4-[2-(azepane-1-carbonyl)anilino]-4-oxobutanoic acid has a molecular weight of 318.37 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepane-1-carbonyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 4937810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).