2-(4-ethoxyphenyl)-N-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide

C22H26N2O3 — CID 50808049

IUPAC2-(4-ethoxyphenyl)-N-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide
SMILESCCOc1ccc(N2C(=O)c3ccccc3C2C(=O)NCCC(C)C)cc1
InChIInChI=1S/C22H26N2O3/c1-4-27-17-11-9-16(10-12-17)24-20(21(25)23-14-13-15(2)3)18-7-5-6-8-19(18)22(24)26/h5-12,15,20H,4,13-14H2,1-3H3,(H,23,25)
InChIKeyQKFMLRCQIDICIU-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.95
Rot. Bonds7

About 2-(4-ethoxyphenyl)-N-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide

2-(4-ethoxyphenyl)-N-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 50808049) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-N-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-N-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide
PubChem CID50808049
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name2-(4-ethoxyphenyl)-N-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide
SMILESCCOc1ccc(N2C(=O)c3ccccc3C2C(=O)NCCC(C)C)cc1
InChIInChI=1S/C22H26N2O3/c1-4-27-17-11-9-16(10-12-17)24-20(21(25)23-14-13-15(2)3)18-7-5-6-8-19(18)22(24)26/h5-12,15,20H,4,13-14H2,1-3H3,(H,23,25)
InChIKeyQKFMLRCQIDICIU-UHFFFAOYSA-N
XLogP3.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-N-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of 2-(4-ethoxyphenyl)-N-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide (CID 50808049) is 2-(4-ethoxyphenyl)-N-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-N-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-N-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide is CCOc1ccc(N2C(=O)c3ccccc3C2C(=O)NCCC(C)C)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-N-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is QKFMLRCQIDICIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-4-27-17-11-9-16(10-12-17)24-20(21(25)23-14-13-15(2)3)18-7-5-6-8-19(18)22(24)26/h5-12,15,20H,4,13-14H2,1-3H3,(H,23,25).
What are the key properties of 2-(4-ethoxyphenyl)-N-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide?
2-(4-ethoxyphenyl)-N-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 366.46 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-N-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 50808049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).