1-[3-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]pyrrolidin-1-yl]-2-methylpropan-1-one

C18H28N2O2 — CID 84588682

IUPAC1-[3-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(NC2CC(C)(C)Cc3occc32)C1
InChIInChI=1S/C18H28N2O2/c1-12(2)17(21)20-7-5-13(11-20)19-15-9-18(3,4)10-16-14(15)6-8-22-16/h6,8,12-13,15,19H,5,7,9-11H2,1-4H3
InChIKeyXKSOWUJRVZZBFR-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.14
Rot. Bonds3

About 1-[3-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]pyrrolidin-1-yl]-2-methylpropan-1-one

1-[3-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 84588682) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[3-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID84588682
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-[3-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(NC2CC(C)(C)Cc3occc32)C1
InChIInChI=1S/C18H28N2O2/c1-12(2)17(21)20-7-5-13(11-20)19-15-9-18(3,4)10-16-14(15)6-8-22-16/h6,8,12-13,15,19H,5,7,9-11H2,1-4H3
InChIKeyXKSOWUJRVZZBFR-UHFFFAOYSA-N
XLogP3.14
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]pyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]pyrrolidin-1-yl]-2-methylpropan-1-one (CID 84588682) is 1-[3-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]pyrrolidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC(NC2CC(C)(C)Cc3occc32)C1.
What is the InChIKey of 1-[3-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is XKSOWUJRVZZBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-12(2)17(21)20-7-5-13(11-20)19-15-9-18(3,4)10-16-14(15)6-8-22-16/h6,8,12-13,15,19H,5,7,9-11H2,1-4H3.
What are the key properties of 1-[3-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]pyrrolidin-1-yl]-2-methylpropan-1-one?
1-[3-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 304.43 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 84588682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).