1-[3-oxo-3-[3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]pyrrolidin-2-one

C21H31N3O2 — CID 24790070

IUPAC1-[3-oxo-3-[3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]pyrrolidin-2-one
SMILESCC(C)c1ccc(NC2CCCN(C(=O)CCN3CCCC3=O)C2)cc1
InChIInChI=1S/C21H31N3O2/c1-16(2)17-7-9-18(10-8-17)22-19-5-3-13-24(15-19)21(26)11-14-23-12-4-6-20(23)25/h7-10,16,19,22H,3-6,11-15H2,1-2H3
InChIKeyNJTSNIXCQRQEFP-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.23
Rot. Bonds6

About 1-[3-oxo-3-[3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]pyrrolidin-2-one

1-[3-oxo-3-[3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]pyrrolidin-2-one (PubChem CID 24790070) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[3-oxo-3-[3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-oxo-3-[3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]pyrrolidin-2-one
PubChem CID24790070
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-[3-oxo-3-[3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]pyrrolidin-2-one
SMILESCC(C)c1ccc(NC2CCCN(C(=O)CCN3CCCC3=O)C2)cc1
InChIInChI=1S/C21H31N3O2/c1-16(2)17-7-9-18(10-8-17)22-19-5-3-13-24(15-19)21(26)11-14-23-12-4-6-20(23)25/h7-10,16,19,22H,3-6,11-15H2,1-2H3
InChIKeyNJTSNIXCQRQEFP-UHFFFAOYSA-N
XLogP3.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-oxo-3-[3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-oxo-3-[3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]pyrrolidin-2-one (CID 24790070) is 1-[3-oxo-3-[3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-oxo-3-[3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-oxo-3-[3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]pyrrolidin-2-one is CC(C)c1ccc(NC2CCCN(C(=O)CCN3CCCC3=O)C2)cc1.
What is the InChIKey of 1-[3-oxo-3-[3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]pyrrolidin-2-one?
The InChIKey is NJTSNIXCQRQEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-16(2)17-7-9-18(10-8-17)22-19-5-3-13-24(15-19)21(26)11-14-23-12-4-6-20(23)25/h7-10,16,19,22H,3-6,11-15H2,1-2H3.
What are the key properties of 1-[3-oxo-3-[3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]pyrrolidin-2-one?
1-[3-oxo-3-[3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]pyrrolidin-2-one has a molecular weight of 357.50 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-oxo-3-[3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 24790070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).