2-[[benzyl-[(6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-yl)methyl]amino]methyl]-6,6-dimethyl-5,7-dihydro-1-benzofuran-4-one

C29H33NO4 — CID 102193366

IUPAC2-[[benzyl-[(6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-yl)methyl]amino]methyl]-6,6-dimethyl-5,7-dihydro-1-benzofuran-4-one
SMILESCC1(C)CC(=O)c2cc(CN(Cc3ccccc3)Cc3cc4c(o3)CC(C)(C)CC4=O)oc2C1
InChIInChI=1S/C29H33NO4/c1-28(2)12-24(31)22-10-20(33-26(22)14-28)17-30(16-19-8-6-5-7-9-19)18-21-11-23-25(32)13-29(3,4)15-27(23)34-21/h5-11H,12-18H2,1-4H3
InChIKeyJQUIZWKXOWTCGT-UHFFFAOYSA-N
MW459.59 g/mol
LogP6.39
Rot. Bonds6

About 2-[[benzyl-[(6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-yl)methyl]amino]methyl]-6,6-dimethyl-5,7-dihydro-1-benzofuran-4-one

2-[[benzyl-[(6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-yl)methyl]amino]methyl]-6,6-dimethyl-5,7-dihydro-1-benzofuran-4-one (PubChem CID 102193366) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[[benzyl-[(6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-yl)methyl]amino]methyl]-6,6-dimethyl-5,7-dihydro-1-benzofuran-4-one.

Molecular Properties

Compound Name2-[[benzyl-[(6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-yl)methyl]amino]methyl]-6,6-dimethyl-5,7-dihydro-1-benzofuran-4-one
PubChem CID102193366
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name2-[[benzyl-[(6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-yl)methyl]amino]methyl]-6,6-dimethyl-5,7-dihydro-1-benzofuran-4-one
SMILESCC1(C)CC(=O)c2cc(CN(Cc3ccccc3)Cc3cc4c(o3)CC(C)(C)CC4=O)oc2C1
InChIInChI=1S/C29H33NO4/c1-28(2)12-24(31)22-10-20(33-26(22)14-28)17-30(16-19-8-6-5-7-9-19)18-21-11-23-25(32)13-29(3,4)15-27(23)34-21/h5-11H,12-18H2,1-4H3
InChIKeyJQUIZWKXOWTCGT-UHFFFAOYSA-N
XLogP6.39
TPSA63.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[benzyl-[(6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-yl)methyl]amino]methyl]-6,6-dimethyl-5,7-dihydro-1-benzofuran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydro-1-benzofuran-4-one
CID 14293193
6,6-dimethyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-5,7-dihydro-1-benzofuran-4-one
CID 102277917
3-(5-ethoxy-1-phenylpyrazol-3-yl)-7,7-dimethyl-6,8-dihydrochromene-2,5-dione
CID 101384687
2-(benzylsulfanylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 10802297
2,6,6-trimethyl-1-(2-phenylethyl)-5,7-dihydroindol-4-one
CID 63464793
2-benzyl-7,7-dimethyl-6,8-dihydroquinolin-5-one;hydrochloride
CID 69040452
7,7-dimethyl-2-phenylmethoxy-6,8-dihydroquinolin-5-one;hydrochloride
CID 24777579
5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carboxylic acid
CID 42750653
N,N-bis(furan-2-ylmethyl)-1-phenylmethanamine
CID 10825735
ethane;6-ethyl-3,3-dimethyl-2,4-dihydronaphthalen-1-one
CID 145183093
[5-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3610245
7,7-dimethyl-2,5-dioxo-N-(4-phenyl-1,3-thiazol-2-yl)-6,8-dihydrochromene-3-carboxamide
CID 139217078

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl-[(6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-yl)methyl]amino]methyl]-6,6-dimethyl-5,7-dihydro-1-benzofuran-4-one?
The IUPAC name of 2-[[benzyl-[(6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-yl)methyl]amino]methyl]-6,6-dimethyl-5,7-dihydro-1-benzofuran-4-one (CID 102193366) is 2-[[benzyl-[(6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-yl)methyl]amino]methyl]-6,6-dimethyl-5,7-dihydro-1-benzofuran-4-one.
What is the SMILES notation for 2-[[benzyl-[(6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-yl)methyl]amino]methyl]-6,6-dimethyl-5,7-dihydro-1-benzofuran-4-one?
The canonical SMILES for 2-[[benzyl-[(6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-yl)methyl]amino]methyl]-6,6-dimethyl-5,7-dihydro-1-benzofuran-4-one is CC1(C)CC(=O)c2cc(CN(Cc3ccccc3)Cc3cc4c(o3)CC(C)(C)CC4=O)oc2C1.
What is the InChIKey of 2-[[benzyl-[(6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-yl)methyl]amino]methyl]-6,6-dimethyl-5,7-dihydro-1-benzofuran-4-one?
The InChIKey is JQUIZWKXOWTCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c1-28(2)12-24(31)22-10-20(33-26(22)14-28)17-30(16-19-8-6-5-7-9-19)18-21-11-23-25(32)13-29(3,4)15-27(23)34-21/h5-11H,12-18H2,1-4H3.
What are the key properties of 2-[[benzyl-[(6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-yl)methyl]amino]methyl]-6,6-dimethyl-5,7-dihydro-1-benzofuran-4-one?
2-[[benzyl-[(6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-yl)methyl]amino]methyl]-6,6-dimethyl-5,7-dihydro-1-benzofuran-4-one has a molecular weight of 459.59 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-[(6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-yl)methyl]amino]methyl]-6,6-dimethyl-5,7-dihydro-1-benzofuran-4-one is sourced from PubChem (CID 102193366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).