2-butan-2-yl-N-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide

C20H28N2O2 — CID 3241153

IUPAC2-butan-2-yl-N-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide
SMILESCCC(C)N1C(=O)c2ccccc2C1C(=O)NC1CCCCCC1
InChIInChI=1S/C20H28N2O2/c1-3-14(2)22-18(16-12-8-9-13-17(16)20(22)24)19(23)21-15-10-6-4-5-7-11-15/h8-9,12-15,18H,3-7,10-11H2,1-2H3,(H,21,23)
InChIKeyGVMCRXKWXABDIJ-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.82
Rot. Bonds4

About 2-butan-2-yl-N-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide

2-butan-2-yl-N-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 3241153) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-butan-2-yl-N-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-butan-2-yl-N-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide
PubChem CID3241153
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name2-butan-2-yl-N-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide
SMILESCCC(C)N1C(=O)c2ccccc2C1C(=O)NC1CCCCCC1
InChIInChI=1S/C20H28N2O2/c1-3-14(2)22-18(16-12-8-9-13-17(16)20(22)24)19(23)21-15-10-6-4-5-7-11-15/h8-9,12-15,18H,3-7,10-11H2,1-2H3,(H,21,23)
InChIKeyGVMCRXKWXABDIJ-UHFFFAOYSA-N
XLogP3.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-N-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of 2-butan-2-yl-N-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide (CID 3241153) is 2-butan-2-yl-N-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-butan-2-yl-N-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-butan-2-yl-N-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide is CCC(C)N1C(=O)c2ccccc2C1C(=O)NC1CCCCCC1.
What is the InChIKey of 2-butan-2-yl-N-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is GVMCRXKWXABDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-3-14(2)22-18(16-12-8-9-13-17(16)20(22)24)19(23)21-15-10-6-4-5-7-11-15/h8-9,12-15,18H,3-7,10-11H2,1-2H3,(H,21,23).
What are the key properties of 2-butan-2-yl-N-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide?
2-butan-2-yl-N-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 328.46 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-N-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 3241153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).