3a-benzyl-1-[(dimethylamino)methyl]-1,4,5,9b-tetrahydrobenzo[e][1]benzofuran-2-one

C22H25NO2 — CID 53463728

IUPAC3a-benzyl-1-[(dimethylamino)methyl]-1,4,5,9b-tetrahydrobenzo[e][1]benzofuran-2-one
SMILESCN(C)CC1C(=O)OC2(Cc3ccccc3)CCc3ccccc3C12
InChIInChI=1S/C22H25NO2/c1-23(2)15-19-20-18-11-7-6-10-17(18)12-13-22(20,25-21(19)24)14-16-8-4-3-5-9-16/h3-11,19-20H,12-15H2,1-2H3
InChIKeyUOJPFYJGVXXLTP-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.43
Rot. Bonds4

About 3a-benzyl-1-[(dimethylamino)methyl]-1,4,5,9b-tetrahydrobenzo[e][1]benzofuran-2-one

3a-benzyl-1-[(dimethylamino)methyl]-1,4,5,9b-tetrahydrobenzo[e][1]benzofuran-2-one (PubChem CID 53463728) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3a-benzyl-1-[(dimethylamino)methyl]-1,4,5,9b-tetrahydrobenzo[e][1]benzofuran-2-one.

Molecular Properties

Compound Name3a-benzyl-1-[(dimethylamino)methyl]-1,4,5,9b-tetrahydrobenzo[e][1]benzofuran-2-one
PubChem CID53463728
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name3a-benzyl-1-[(dimethylamino)methyl]-1,4,5,9b-tetrahydrobenzo[e][1]benzofuran-2-one
SMILESCN(C)CC1C(=O)OC2(Cc3ccccc3)CCc3ccccc3C12
InChIInChI=1S/C22H25NO2/c1-23(2)15-19-20-18-11-7-6-10-17(18)12-13-22(20,25-21(19)24)14-16-8-4-3-5-9-16/h3-11,19-20H,12-15H2,1-2H3
InChIKeyUOJPFYJGVXXLTP-UHFFFAOYSA-N
XLogP3.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 13247476
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CID 10777325
3-[(dimethylamino)methyl]-2-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-ol
CID 10085884
(2S,4aS)-2-benzyl-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one
CID 101199102
N,N-dimethyl-1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanamine
CID 92983298
5,5-dimethyl-7,11b-dihydro-6H-[1,3]oxazolo[2,3-a][2]benzazepine-2,3-dione
CID 11021159
1-benzyl-1-methyl-3,4-dihydronaphthalen-2-one
CID 10243846
(1R,2S)-2-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-ol
CID 70291111
2-benzyl-2-(2,3-dihydro-1H-inden-1-yl)-1,3-dihydroinden-1-ol
CID 18368438
(3R,4S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isochromen-4-ol
CID 58752436
7-[(dimethylamino)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 154119920
(2S)-2-benzyl-2-methyl-3H-1-benzofuran
CID 134955555

Frequently Asked Questions

What is the IUPAC name of 3a-benzyl-1-[(dimethylamino)methyl]-1,4,5,9b-tetrahydrobenzo[e][1]benzofuran-2-one?
The IUPAC name of 3a-benzyl-1-[(dimethylamino)methyl]-1,4,5,9b-tetrahydrobenzo[e][1]benzofuran-2-one (CID 53463728) is 3a-benzyl-1-[(dimethylamino)methyl]-1,4,5,9b-tetrahydrobenzo[e][1]benzofuran-2-one.
What is the SMILES notation for 3a-benzyl-1-[(dimethylamino)methyl]-1,4,5,9b-tetrahydrobenzo[e][1]benzofuran-2-one?
The canonical SMILES for 3a-benzyl-1-[(dimethylamino)methyl]-1,4,5,9b-tetrahydrobenzo[e][1]benzofuran-2-one is CN(C)CC1C(=O)OC2(Cc3ccccc3)CCc3ccccc3C12.
What is the InChIKey of 3a-benzyl-1-[(dimethylamino)methyl]-1,4,5,9b-tetrahydrobenzo[e][1]benzofuran-2-one?
The InChIKey is UOJPFYJGVXXLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-23(2)15-19-20-18-11-7-6-10-17(18)12-13-22(20,25-21(19)24)14-16-8-4-3-5-9-16/h3-11,19-20H,12-15H2,1-2H3.
What are the key properties of 3a-benzyl-1-[(dimethylamino)methyl]-1,4,5,9b-tetrahydrobenzo[e][1]benzofuran-2-one?
3a-benzyl-1-[(dimethylamino)methyl]-1,4,5,9b-tetrahydrobenzo[e][1]benzofuran-2-one has a molecular weight of 335.45 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-benzyl-1-[(dimethylamino)methyl]-1,4,5,9b-tetrahydrobenzo[e][1]benzofuran-2-one is sourced from PubChem (CID 53463728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).