2-[(4-ethylphenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide

C23H26N2O3 — CID 6625050

IUPAC2-[(4-ethylphenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide
SMILESCCc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C23H26N2O3/c1-2-16-9-11-17(12-10-16)15-25-21(19-7-3-4-8-20(19)23(25)27)22(26)24-14-18-6-5-13-28-18/h3-4,7-12,18,21H,2,5-6,13-15H2,1H3,(H,24,26)
InChIKeyPAWHEEFTFKAUNX-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.24
Rot. Bonds6

About 2-[(4-ethylphenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide

2-[(4-ethylphenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide (PubChem CID 6625050) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide
PubChem CID6625050
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name2-[(4-ethylphenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide
SMILESCCc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C23H26N2O3/c1-2-16-9-11-17(12-10-16)15-25-21(19-7-3-4-8-20(19)23(25)27)22(26)24-14-18-6-5-13-28-18/h3-4,7-12,18,21H,2,5-6,13-15H2,1H3,(H,24,26)
InChIKeyPAWHEEFTFKAUNX-UHFFFAOYSA-N
XLogP3.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[(4-ethylphenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide (CID 6625050) is 2-[(4-ethylphenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[(4-ethylphenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[(4-ethylphenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide is CCc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCC2CCCO2)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide?
The InChIKey is PAWHEEFTFKAUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-2-16-9-11-17(12-10-16)15-25-21(19-7-3-4-8-20(19)23(25)27)22(26)24-14-18-6-5-13-28-18/h3-4,7-12,18,21H,2,5-6,13-15H2,1H3,(H,24,26).
What are the key properties of 2-[(4-ethylphenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide?
2-[(4-ethylphenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide has a molecular weight of 378.47 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide is sourced from PubChem (CID 6625050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).