2-[3-(4-benzylpiperidin-1-yl)propyl]-3H-isoindol-1-one

C23H28N2O — CID 141401122

IUPAC2-[3-(4-benzylpiperidin-1-yl)propyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CCCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H28N2O/c26-23-22-10-5-4-9-21(22)18-25(23)14-6-13-24-15-11-20(12-16-24)17-19-7-2-1-3-8-19/h1-5,7-10,20H,6,11-18H2
InChIKeyNYJOCKBYAVGBJI-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.99
Rot. Bonds6

About 2-[3-(4-benzylpiperidin-1-yl)propyl]-3H-isoindol-1-one

2-[3-(4-benzylpiperidin-1-yl)propyl]-3H-isoindol-1-one (PubChem CID 141401122) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperidin-1-yl)propyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-(4-benzylpiperidin-1-yl)propyl]-3H-isoindol-1-one
PubChem CID141401122
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name2-[3-(4-benzylpiperidin-1-yl)propyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CCCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H28N2O/c26-23-22-10-5-4-9-21(22)18-25(23)14-6-13-24-15-11-20(12-16-24)17-19-7-2-1-3-8-19/h1-5,7-10,20H,6,11-18H2
InChIKeyNYJOCKBYAVGBJI-UHFFFAOYSA-N
XLogP3.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one;dihydrochloride
CID 42626219
2-[[1-(2-phenylsulfanylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078154
2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 674319
5-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 18870951
2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-1-one
CID 115773441
2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21077961
2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]ethyl methanesulfonate
CID 21078139
2-nonyl-3H-isoindol-1-one
CID 132543397
2-[2-[2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-6-yl]ethyl]-3H-isoindol-1-one
CID 166071547
2-(1-butylpiperidin-4-yl)-3H-isoindol-1-one
CID 57273753
3-[3-(4-benzylpiperidin-1-yl)propyl]-1H-benzimidazol-2-one
CID 10427916
N-methyl-3-(3-oxo-1H-isoindol-2-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
CID 45238946

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzylpiperidin-1-yl)propyl]-3H-isoindol-1-one?
The IUPAC name of 2-[3-(4-benzylpiperidin-1-yl)propyl]-3H-isoindol-1-one (CID 141401122) is 2-[3-(4-benzylpiperidin-1-yl)propyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-(4-benzylpiperidin-1-yl)propyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[3-(4-benzylpiperidin-1-yl)propyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1CCCN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-[3-(4-benzylpiperidin-1-yl)propyl]-3H-isoindol-1-one?
The InChIKey is NYJOCKBYAVGBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c26-23-22-10-5-4-9-21(22)18-25(23)14-6-13-24-15-11-20(12-16-24)17-19-7-2-1-3-8-19/h1-5,7-10,20H,6,11-18H2.
What are the key properties of 2-[3-(4-benzylpiperidin-1-yl)propyl]-3H-isoindol-1-one?
2-[3-(4-benzylpiperidin-1-yl)propyl]-3H-isoindol-1-one has a molecular weight of 348.49 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzylpiperidin-1-yl)propyl]-3H-isoindol-1-one is sourced from PubChem (CID 141401122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).