N-tert-butyl-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide

C21H24N2O2 — CID 68775440

IUPACN-tert-butyl-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide
SMILESCC(c1ccccc1)N1C(=O)c2ccccc2C1C(=O)NC(C)(C)C
InChIInChI=1S/C21H24N2O2/c1-14(15-10-6-5-7-11-15)23-18(19(24)22-21(2,3)4)16-12-8-9-13-17(16)20(23)25/h5-14,18H,1-4H3,(H,22,24)
InChIKeyHFDUTEDMDCXHQZ-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.86
Rot. Bonds3

About N-tert-butyl-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide

N-tert-butyl-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide (PubChem CID 68775440) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-tert-butyl-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide
PubChem CID68775440
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC NameN-tert-butyl-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide
SMILESCC(c1ccccc1)N1C(=O)c2ccccc2C1C(=O)NC(C)(C)C
InChIInChI=1S/C21H24N2O2/c1-14(15-10-6-5-7-11-15)23-18(19(24)22-21(2,3)4)16-12-8-9-13-17(16)20(23)25/h5-14,18H,1-4H3,(H,22,24)
InChIKeyHFDUTEDMDCXHQZ-UHFFFAOYSA-N
XLogP3.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide?
The IUPAC name of N-tert-butyl-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide (CID 68775440) is N-tert-butyl-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-tert-butyl-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide?
The canonical SMILES for N-tert-butyl-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide is CC(c1ccccc1)N1C(=O)c2ccccc2C1C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide?
The InChIKey is HFDUTEDMDCXHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-14(15-10-6-5-7-11-15)23-18(19(24)22-21(2,3)4)16-12-8-9-13-17(16)20(23)25/h5-14,18H,1-4H3,(H,22,24).
What are the key properties of N-tert-butyl-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide?
N-tert-butyl-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide has a molecular weight of 336.44 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68775440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).