2-(1-butylpiperidin-4-yl)-3H-isoindol-1-one

C17H24N2O — CID 57273753

IUPAC2-(1-butylpiperidin-4-yl)-3H-isoindol-1-one
SMILESCCCCN1CCC(N2Cc3ccccc3C2=O)CC1
InChIInChI=1S/C17H24N2O/c1-2-3-10-18-11-8-15(9-12-18)19-13-14-6-4-5-7-16(14)17(19)20/h4-7,15H,2-3,8-13H2,1H3
InChIKeyDYJDCGXVAHZGNF-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.91
Rot. Bonds4

About 2-(1-butylpiperidin-4-yl)-3H-isoindol-1-one

2-(1-butylpiperidin-4-yl)-3H-isoindol-1-one (PubChem CID 57273753) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-(1-butylpiperidin-4-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(1-butylpiperidin-4-yl)-3H-isoindol-1-one
PubChem CID57273753
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-(1-butylpiperidin-4-yl)-3H-isoindol-1-one
SMILESCCCCN1CCC(N2Cc3ccccc3C2=O)CC1
InChIInChI=1S/C17H24N2O/c1-2-3-10-18-11-8-15(9-12-18)19-13-14-6-4-5-7-16(14)17(19)20/h4-7,15H,2-3,8-13H2,1H3
InChIKeyDYJDCGXVAHZGNF-UHFFFAOYSA-N
XLogP2.91
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butylpiperidin-4-yl)-3H-isoindol-1-one?
The IUPAC name of 2-(1-butylpiperidin-4-yl)-3H-isoindol-1-one (CID 57273753) is 2-(1-butylpiperidin-4-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(1-butylpiperidin-4-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-(1-butylpiperidin-4-yl)-3H-isoindol-1-one is CCCCN1CCC(N2Cc3ccccc3C2=O)CC1.
What is the InChIKey of 2-(1-butylpiperidin-4-yl)-3H-isoindol-1-one?
The InChIKey is DYJDCGXVAHZGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-2-3-10-18-11-8-15(9-12-18)19-13-14-6-4-5-7-16(14)17(19)20/h4-7,15H,2-3,8-13H2,1H3.
What are the key properties of 2-(1-butylpiperidin-4-yl)-3H-isoindol-1-one?
2-(1-butylpiperidin-4-yl)-3H-isoindol-1-one has a molecular weight of 272.39 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butylpiperidin-4-yl)-3H-isoindol-1-one is sourced from PubChem (CID 57273753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).