1-[4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone

C30H31NO4 — CID 45272120

IUPAC1-[4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)CCO2)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C30H31NO4/c32-27(17-23-3-7-28-26(16-23)11-14-33-28)25-5-1-21(2-6-25)15-22-9-12-31(13-10-22)19-24-4-8-29-30(18-24)35-20-34-29/h1-8,16,18,22H,9-15,17,19-20H2
InChIKeyVCLUIMZGLXPWHU-UHFFFAOYSA-N
MW469.58 g/mol
LogP5.23
Rot. Bonds7

About 1-[4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone

1-[4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone (PubChem CID 45272120) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is 1-[4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone.

Molecular Properties

Compound Name1-[4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone
PubChem CID45272120
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name1-[4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)CCO2)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C30H31NO4/c32-27(17-23-3-7-28-26(16-23)11-14-33-28)25-5-1-21(2-6-25)15-22-9-12-31(13-10-22)19-24-4-8-29-30(18-24)35-20-34-29/h1-8,16,18,22H,9-15,17,19-20H2
InChIKeyVCLUIMZGLXPWHU-UHFFFAOYSA-N
XLogP5.23
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone with MolForge

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Related Compounds

3-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 19108487
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide
CID 45272985
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide
CID 30635854
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide;oxalic acid
CID 17413436
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid
CID 79609676
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)butyl]benzamide
CID 12020164
methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 9126421
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 114974471
1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethanol
CID 111113743
(2S)-N-(1,3-benzodioxol-5-yl)-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 125175405
N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714
1,3-benzodioxol-5-yl(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43338483

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone?
The IUPAC name of 1-[4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone (CID 45272120) is 1-[4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone.
What is the SMILES notation for 1-[4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone?
The canonical SMILES for 1-[4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone is O=C(Cc1ccc2c(c1)CCO2)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-[4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone?
The InChIKey is VCLUIMZGLXPWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4/c32-27(17-23-3-7-28-26(16-23)11-14-33-28)25-5-1-21(2-6-25)15-22-9-12-31(13-10-22)19-24-4-8-29-30(18-24)35-20-34-29/h1-8,16,18,22H,9-15,17,19-20H2.
What are the key properties of 1-[4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone?
1-[4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone has a molecular weight of 469.58 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone is sourced from PubChem (CID 45272120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).