N-(2,6-dioxopiperidin-3-yl)-4-methyl-2-propan-2-yloxycyclohepta-1,3,6-triene-1-carboxamide

C17H22N2O4 — CID 171847200

IUPACN-(2,6-dioxopiperidin-3-yl)-4-methyl-2-propan-2-yloxycyclohepta-1,3,6-triene-1-carboxamide
SMILESCC1=CC(OC(C)C)=C(C(=O)NC2CCC(=O)NC2=O)C=CC1
InChIInChI=1S/C17H22N2O4/c1-10(2)23-14-9-11(3)5-4-6-12(14)16(21)18-13-7-8-15(20)19-17(13)22/h4,6,9-10,13H,5,7-8H2,1-3H3,(H,18,21)(H,19,20,22)
InChIKeyXXIFGYLKTIBKJT-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.49
Rot. Bonds4

About N-(2,6-dioxopiperidin-3-yl)-4-methyl-2-propan-2-yloxycyclohepta-1,3,6-triene-1-carboxamide

N-(2,6-dioxopiperidin-3-yl)-4-methyl-2-propan-2-yloxycyclohepta-1,3,6-triene-1-carboxamide (PubChem CID 171847200) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is N-(2,6-dioxopiperidin-3-yl)-4-methyl-2-propan-2-yloxycyclohepta-1,3,6-triene-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-dioxopiperidin-3-yl)-4-methyl-2-propan-2-yloxycyclohepta-1,3,6-triene-1-carboxamide
PubChem CID171847200
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC NameN-(2,6-dioxopiperidin-3-yl)-4-methyl-2-propan-2-yloxycyclohepta-1,3,6-triene-1-carboxamide
SMILESCC1=CC(OC(C)C)=C(C(=O)NC2CCC(=O)NC2=O)C=CC1
InChIInChI=1S/C17H22N2O4/c1-10(2)23-14-9-11(3)5-4-6-12(14)16(21)18-13-7-8-15(20)19-17(13)22/h4,6,9-10,13H,5,7-8H2,1-3H3,(H,18,21)(H,19,20,22)
InChIKeyXXIFGYLKTIBKJT-UHFFFAOYSA-N
XLogP1.49
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
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 N-(2,6-dioxopiperidin-3-yl)-4-methyl-2-propan-2-yloxycyclohepta-1,3,6-triene-1-carboxamide?
The IUPAC name of N-(2,6-dioxopiperidin-3-yl)-4-methyl-2-propan-2-yloxycyclohepta-1,3,6-triene-1-carboxamide (CID 171847200) is N-(2,6-dioxopiperidin-3-yl)-4-methyl-2-propan-2-yloxycyclohepta-1,3,6-triene-1-carboxamide.
What is the SMILES notation for N-(2,6-dioxopiperidin-3-yl)-4-methyl-2-propan-2-yloxycyclohepta-1,3,6-triene-1-carboxamide?
The canonical SMILES for N-(2,6-dioxopiperidin-3-yl)-4-methyl-2-propan-2-yloxycyclohepta-1,3,6-triene-1-carboxamide is CC1=CC(OC(C)C)=C(C(=O)NC2CCC(=O)NC2=O)C=CC1.
What is the InChIKey of N-(2,6-dioxopiperidin-3-yl)-4-methyl-2-propan-2-yloxycyclohepta-1,3,6-triene-1-carboxamide?
The InChIKey is XXIFGYLKTIBKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-10(2)23-14-9-11(3)5-4-6-12(14)16(21)18-13-7-8-15(20)19-17(13)22/h4,6,9-10,13H,5,7-8H2,1-3H3,(H,18,21)(H,19,20,22).
What are the key properties of N-(2,6-dioxopiperidin-3-yl)-4-methyl-2-propan-2-yloxycyclohepta-1,3,6-triene-1-carboxamide?
N-(2,6-dioxopiperidin-3-yl)-4-methyl-2-propan-2-yloxycyclohepta-1,3,6-triene-1-carboxamide has a molecular weight of 318.37 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dioxopiperidin-3-yl)-4-methyl-2-propan-2-yloxycyclohepta-1,3,6-triene-1-carboxamide is sourced from PubChem (CID 171847200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).