3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

C17H25N3O3 — CID 18832028

IUPAC3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NN2CCN(C)CC2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H25N3O3/c1-11-14-12(21)9-17(2,3)10-13(14)23-15(11)16(22)18-20-7-5-19(4)6-8-20/h5-10H2,1-4H3,(H,18,22)
InChIKeyFXECSHGDIMIDDJ-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.64
Rot. Bonds2

About 3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 18832028) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID18832028
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NN2CCN(C)CC2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H25N3O3/c1-11-14-12(21)9-17(2,3)10-13(14)23-15(11)16(22)18-20-7-5-19(4)6-8-20/h5-10H2,1-4H3,(H,18,22)
InChIKeyFXECSHGDIMIDDJ-UHFFFAOYSA-N
XLogP1.64
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 18832028) is 3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)NN2CCN(C)CC2)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is FXECSHGDIMIDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-11-14-12(21)9-17(2,3)10-13(14)23-15(11)16(22)18-20-7-5-19(4)6-8-20/h5-10H2,1-4H3,(H,18,22).
What are the key properties of 3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 319.41 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18832028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).