1-[4-(oxepan-4-ylamino)phenyl]pyrrolidin-2-one

C16H22N2O2 — CID 65081475

IUPAC1-[4-(oxepan-4-ylamino)phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(NC2CCCOCC2)cc1
InChIInChI=1S/C16H22N2O2/c19-16-4-1-10-18(16)15-7-5-14(6-8-15)17-13-3-2-11-20-12-9-13/h5-8,13,17H,1-4,9-12H2
InChIKeyFGFRCORCFXVRAS-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.79
Rot. Bonds3

About 1-[4-(oxepan-4-ylamino)phenyl]pyrrolidin-2-one

1-[4-(oxepan-4-ylamino)phenyl]pyrrolidin-2-one (PubChem CID 65081475) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[4-(oxepan-4-ylamino)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(oxepan-4-ylamino)phenyl]pyrrolidin-2-one
PubChem CID65081475
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[4-(oxepan-4-ylamino)phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(NC2CCCOCC2)cc1
InChIInChI=1S/C16H22N2O2/c19-16-4-1-10-18(16)15-7-5-14(6-8-15)17-13-3-2-11-20-12-9-13/h5-8,13,17H,1-4,9-12H2
InChIKeyFGFRCORCFXVRAS-UHFFFAOYSA-N
XLogP2.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[4-(1-cyclopentylethylamino)phenyl]pyrrolidin-2-one
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1-[4-[4-[[(3R)-oxan-3-yl]methylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one
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1-[3-(cyclopropylamino)phenyl]pyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(oxepan-4-ylamino)phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-(oxepan-4-ylamino)phenyl]pyrrolidin-2-one (CID 65081475) is 1-[4-(oxepan-4-ylamino)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(oxepan-4-ylamino)phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-(oxepan-4-ylamino)phenyl]pyrrolidin-2-one is O=C1CCCN1c1ccc(NC2CCCOCC2)cc1.
What is the InChIKey of 1-[4-(oxepan-4-ylamino)phenyl]pyrrolidin-2-one?
The InChIKey is FGFRCORCFXVRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c19-16-4-1-10-18(16)15-7-5-14(6-8-15)17-13-3-2-11-20-12-9-13/h5-8,13,17H,1-4,9-12H2.
What are the key properties of 1-[4-(oxepan-4-ylamino)phenyl]pyrrolidin-2-one?
1-[4-(oxepan-4-ylamino)phenyl]pyrrolidin-2-one has a molecular weight of 274.36 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxepan-4-ylamino)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 65081475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).