2-butyl-N-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide

C18H18N2O4 — CID 2667282

IUPAC2-butyl-N-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O
InChIInChI=1S/C18H18N2O4/c1-2-3-8-20-17(22)14-7-6-12(10-15(14)18(20)23)16(21)19-11-13-5-4-9-24-13/h4-7,9-10H,2-3,8,11H2,1H3,(H,19,21)
InChIKeyPNMNOHBSXONFDU-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.61
Rot. Bonds6

About 2-butyl-N-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide

2-butyl-N-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 2667282) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-butyl-N-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID2667282
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name2-butyl-N-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O
InChIInChI=1S/C18H18N2O4/c1-2-3-8-20-17(22)14-7-6-12(10-15(14)18(20)23)16(21)19-11-13-5-4-9-24-13/h4-7,9-10H,2-3,8,11H2,1H3,(H,19,21)
InChIKeyPNMNOHBSXONFDU-UHFFFAOYSA-N
XLogP2.61
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-butyl-N-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide (CID 2667282) is 2-butyl-N-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-butyl-N-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide is CCCCN1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O.
What is the InChIKey of 2-butyl-N-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is PNMNOHBSXONFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-2-3-8-20-17(22)14-7-6-12(10-15(14)18(20)23)16(21)19-11-13-5-4-9-24-13/h4-7,9-10H,2-3,8,11H2,1H3,(H,19,21).
What are the key properties of 2-butyl-N-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide?
2-butyl-N-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 326.35 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 2667282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).