7-[3-(N-phenylanilino)propyl]oxepan-2-one

C21H25NO2 — CID 71282541

IUPAC7-[3-(N-phenylanilino)propyl]oxepan-2-one
SMILESO=C1CCCCC(CCCN(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C21H25NO2/c23-21-16-8-7-14-20(24-21)15-9-17-22(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-6,10-13,20H,7-9,14-17H2
InChIKeyLSPHVDRKLLBIFY-UHFFFAOYSA-N
MW323.44 g/mol
LogP5.09
Rot. Bonds6

About 7-[3-(N-phenylanilino)propyl]oxepan-2-one

7-[3-(N-phenylanilino)propyl]oxepan-2-one (PubChem CID 71282541) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 7-[3-(N-phenylanilino)propyl]oxepan-2-one.

Molecular Properties

Compound Name7-[3-(N-phenylanilino)propyl]oxepan-2-one
PubChem CID71282541
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name7-[3-(N-phenylanilino)propyl]oxepan-2-one
SMILESO=C1CCCCC(CCCN(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C21H25NO2/c23-21-16-8-7-14-20(24-21)15-9-17-22(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-6,10-13,20H,7-9,14-17H2
InChIKeyLSPHVDRKLLBIFY-UHFFFAOYSA-N
XLogP5.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(N-phenylanilino)propyl]oxepan-2-one?
The IUPAC name of 7-[3-(N-phenylanilino)propyl]oxepan-2-one (CID 71282541) is 7-[3-(N-phenylanilino)propyl]oxepan-2-one.
What is the SMILES notation for 7-[3-(N-phenylanilino)propyl]oxepan-2-one?
The canonical SMILES for 7-[3-(N-phenylanilino)propyl]oxepan-2-one is O=C1CCCCC(CCCN(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of 7-[3-(N-phenylanilino)propyl]oxepan-2-one?
The InChIKey is LSPHVDRKLLBIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c23-21-16-8-7-14-20(24-21)15-9-17-22(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-6,10-13,20H,7-9,14-17H2.
What are the key properties of 7-[3-(N-phenylanilino)propyl]oxepan-2-one?
7-[3-(N-phenylanilino)propyl]oxepan-2-one has a molecular weight of 323.44 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(N-phenylanilino)propyl]oxepan-2-one is sourced from PubChem (CID 71282541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).