3,3-dimethoxy-5-piperidin-1-yl-4-prop-2-enyl-2-benzofuran-1-one

C18H23NO4 — CID 175602455

IUPAC3,3-dimethoxy-5-piperidin-1-yl-4-prop-2-enyl-2-benzofuran-1-one
SMILESC=CCc1c(N2CCCCC2)ccc2c1C(OC)(OC)OC2=O
InChIInChI=1S/C18H23NO4/c1-4-8-13-15(19-11-6-5-7-12-19)10-9-14-16(13)18(21-2,22-3)23-17(14)20/h4,9-10H,1,5-8,11-12H2,2-3H3
InChIKeyRXORCFGBXSUFAK-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.98
Rot. Bonds5

About 3,3-dimethoxy-5-piperidin-1-yl-4-prop-2-enyl-2-benzofuran-1-one

3,3-dimethoxy-5-piperidin-1-yl-4-prop-2-enyl-2-benzofuran-1-one (PubChem CID 175602455) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3,3-dimethoxy-5-piperidin-1-yl-4-prop-2-enyl-2-benzofuran-1-one.

Molecular Properties

Compound Name3,3-dimethoxy-5-piperidin-1-yl-4-prop-2-enyl-2-benzofuran-1-one
PubChem CID175602455
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name3,3-dimethoxy-5-piperidin-1-yl-4-prop-2-enyl-2-benzofuran-1-one
SMILESC=CCc1c(N2CCCCC2)ccc2c1C(OC)(OC)OC2=O
InChIInChI=1S/C18H23NO4/c1-4-8-13-15(19-11-6-5-7-12-19)10-9-14-16(13)18(21-2,22-3)23-17(14)20/h4,9-10H,1,5-8,11-12H2,2-3H3
InChIKeyRXORCFGBXSUFAK-UHFFFAOYSA-N
XLogP2.98
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxy-2-prop-2-enylphenyl)piperidine
CID 101476464
2,2-dimethyl-5-(4-prop-2-enyl-1,4-diazepan-1-yl)acenaphthylen-1-one
CID 18757873
8-pyrrolidin-1-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 15538594
[2-(2-methoxyphenoxy)-6-piperidin-1-ylphenyl]methanamine
CID 118156701
[2-(azocan-1-yl)-6-chlorophenyl]methanamine
CID 28965332
1,8-di(piperidin-1-yl)anthracene-9,10-dione
CID 11314827
1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]methanamine
CID 119123332
N-pent-4-enyl-2-piperidin-1-ylaniline
CID 21261771
3,4-dimethoxy-5-prop-2-enyl-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 35359192
[2-(3-methoxyphenoxy)-6-piperidin-1-ylphenyl]methanamine
CID 118156697
methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate
CID 177153411
[(E)-3-(2-methyl-6-piperidin-1-ylphenyl)prop-2-enyl] acetate
CID 155675815

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-5-piperidin-1-yl-4-prop-2-enyl-2-benzofuran-1-one?
The IUPAC name of 3,3-dimethoxy-5-piperidin-1-yl-4-prop-2-enyl-2-benzofuran-1-one (CID 175602455) is 3,3-dimethoxy-5-piperidin-1-yl-4-prop-2-enyl-2-benzofuran-1-one.
What is the SMILES notation for 3,3-dimethoxy-5-piperidin-1-yl-4-prop-2-enyl-2-benzofuran-1-one?
The canonical SMILES for 3,3-dimethoxy-5-piperidin-1-yl-4-prop-2-enyl-2-benzofuran-1-one is C=CCc1c(N2CCCCC2)ccc2c1C(OC)(OC)OC2=O.
What is the InChIKey of 3,3-dimethoxy-5-piperidin-1-yl-4-prop-2-enyl-2-benzofuran-1-one?
The InChIKey is RXORCFGBXSUFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-4-8-13-15(19-11-6-5-7-12-19)10-9-14-16(13)18(21-2,22-3)23-17(14)20/h4,9-10H,1,5-8,11-12H2,2-3H3.
What are the key properties of 3,3-dimethoxy-5-piperidin-1-yl-4-prop-2-enyl-2-benzofuran-1-one?
3,3-dimethoxy-5-piperidin-1-yl-4-prop-2-enyl-2-benzofuran-1-one has a molecular weight of 317.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-5-piperidin-1-yl-4-prop-2-enyl-2-benzofuran-1-one is sourced from PubChem (CID 175602455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).