4-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one

C23H27NO3 — CID 23850341

IUPAC4-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one
SMILESO=C(CCCN1CCCC1Cc1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H27NO3/c25-21(19-10-11-22-23(17-19)27-15-14-26-22)9-5-13-24-12-4-8-20(24)16-18-6-2-1-3-7-18/h1-3,6-7,10-11,17,20H,4-5,8-9,12-16H2
InChIKeyAVQNMAGOVRSGEU-UHFFFAOYSA-N
MW365.47 g/mol
LogP4.13
Rot. Bonds7

About 4-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one

4-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one (PubChem CID 23850341) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 4-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one.

Molecular Properties

Compound Name4-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one
PubChem CID23850341
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name4-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one
SMILESO=C(CCCN1CCCC1Cc1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H27NO3/c25-21(19-10-11-22-23(17-19)27-15-14-26-22)9-5-13-24-12-4-8-20(24)16-18-6-2-1-3-7-18/h1-3,6-7,10-11,17,20H,4-5,8-9,12-16H2
InChIKeyAVQNMAGOVRSGEU-UHFFFAOYSA-N
XLogP4.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one?
The IUPAC name of 4-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one (CID 23850341) is 4-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one.
What is the SMILES notation for 4-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one?
The canonical SMILES for 4-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one is O=C(CCCN1CCCC1Cc1ccccc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one?
The InChIKey is AVQNMAGOVRSGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c25-21(19-10-11-22-23(17-19)27-15-14-26-22)9-5-13-24-12-4-8-20(24)16-18-6-2-1-3-7-18/h1-3,6-7,10-11,17,20H,4-5,8-9,12-16H2.
What are the key properties of 4-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one?
4-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one has a molecular weight of 365.47 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one is sourced from PubChem (CID 23850341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).