3-(4-benzylpiperidin-1-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one

C22H25NO4 — CID 42654758

IUPAC3-(4-benzylpiperidin-1-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H25NO4/c1-25-18-9-8-17-19(20(18)26-2)22(24)27-21(17)23-12-10-16(11-13-23)14-15-6-4-3-5-7-15/h3-9,16,21H,10-14H2,1-2H3
InChIKeyQVONDTDLCIJBGR-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.83
Rot. Bonds5

About 3-(4-benzylpiperidin-1-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one

3-(4-benzylpiperidin-1-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 42654758) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID42654758
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name3-(4-benzylpiperidin-1-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H25NO4/c1-25-18-9-8-17-19(20(18)26-2)22(24)27-21(17)23-12-10-16(11-13-23)14-15-6-4-3-5-7-15/h3-9,16,21H,10-14H2,1-2H3
InChIKeyQVONDTDLCIJBGR-UHFFFAOYSA-N
XLogP3.83
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 39038315
[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-(2-phenylethyl)azanium
CID 7657828
(2S)-2-[[(2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 6851438
4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
3-hydroxy-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3478799
(3R)-3,6,7-trimethoxy-3H-2-benzofuran-1-one
CID 692411
2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 4679725
4-benzyl-1-(3,4-dimethoxyphenyl)piperidine
CID 110452584
3-anilino-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2849172
4-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 1106586
4-benzyl-1-methoxypiperidine
CID 146666995
(2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 40911142

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 42654758) is 3-(4-benzylpiperidin-1-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)OC2N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is QVONDTDLCIJBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-25-18-9-8-17-19(20(18)26-2)22(24)27-21(17)23-12-10-16(11-13-23)14-15-6-4-3-5-7-15/h3-9,16,21H,10-14H2,1-2H3.
What are the key properties of 3-(4-benzylpiperidin-1-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one?
3-(4-benzylpiperidin-1-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 367.45 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 42654758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).