3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide

C28H31N3O3 — CID 42663625

IUPAC3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
SMILESCCOc1ccc(N2C(=O)c3ccccc3C2Nc2cccc(C(=O)NCCC(C)C)c2)cc1
InChIInChI=1S/C28H31N3O3/c1-4-34-23-14-12-22(13-15-23)31-26(24-10-5-6-11-25(24)28(31)33)30-21-9-7-8-20(18-21)27(32)29-17-16-19(2)3/h5-15,18-19,26,30H,4,16-17H2,1-3H3,(H,29,32)
InChIKeyMSGFASUHZNUFHK-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.63
Rot. Bonds9

About 3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide

3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide (PubChem CID 42663625) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
PubChem CID42663625
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
SMILESCCOc1ccc(N2C(=O)c3ccccc3C2Nc2cccc(C(=O)NCCC(C)C)c2)cc1
InChIInChI=1S/C28H31N3O3/c1-4-34-23-14-12-22(13-15-23)31-26(24-10-5-6-11-25(24)28(31)33)30-21-9-7-8-20(18-21)27(32)29-17-16-19(2)3/h5-15,18-19,26,30H,4,16-17H2,1-3H3,(H,29,32)
InChIKeyMSGFASUHZNUFHK-UHFFFAOYSA-N
XLogP5.63
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(1S)-2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 93102193
3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 42765917
2-(4-ethoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 42663612
3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
CID 4650844
2-(4-ethoxyphenyl)-N-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide
CID 50808049
2-(4-ethoxyphenyl)-3-hydroxy-3H-isoindol-1-one
CID 5309890
N-butyl-3-[[(1S)-2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 7356595
N-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide
CID 7230924
4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
CID 42663467
3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propan-2-ylbenzamide
CID 4260324
6-(4-ethoxyphenyl)-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582155
3-acetamido-N-(3-methylbutyl)benzamide
CID 17458569

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide?
The IUPAC name of 3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide (CID 42663625) is 3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide?
The canonical SMILES for 3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide is CCOc1ccc(N2C(=O)c3ccccc3C2Nc2cccc(C(=O)NCCC(C)C)c2)cc1.
What is the InChIKey of 3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide?
The InChIKey is MSGFASUHZNUFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-4-34-23-14-12-22(13-15-23)31-26(24-10-5-6-11-25(24)28(31)33)30-21-9-7-8-20(18-21)27(32)29-17-16-19(2)3/h5-15,18-19,26,30H,4,16-17H2,1-3H3,(H,29,32).
What are the key properties of 3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide?
3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide has a molecular weight of 457.57 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 42663625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).