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

C25H33N3O3 — CID 42663467

IUPAC4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
SMILESCCOCCCN1C(=O)c2ccccc2C1Nc1ccc(C(=O)NCCC(C)C)cc1
InChIInChI=1S/C25H33N3O3/c1-4-31-17-7-16-28-23(21-8-5-6-9-22(21)25(28)30)27-20-12-10-19(11-13-20)24(29)26-15-14-18(2)3/h5-6,8-13,18,23,27H,4,7,14-17H2,1-3H3,(H,26,29)
InChIKeyZKRMUYAZGQYXCF-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.46
Rot. Bonds11

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

4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide (PubChem CID 42663467) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
PubChem CID42663467
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
SMILESCCOCCCN1C(=O)c2ccccc2C1Nc1ccc(C(=O)NCCC(C)C)cc1
InChIInChI=1S/C25H33N3O3/c1-4-31-17-7-16-28-23(21-8-5-6-9-22(21)25(28)30)27-20-12-10-19(11-13-20)24(29)26-15-14-18(2)3/h5-6,8-13,18,23,27H,4,7,14-17H2,1-3H3,(H,26,29)
InChIKeyZKRMUYAZGQYXCF-UHFFFAOYSA-N
XLogP4.46
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propylbenzamide
CID 42663448
3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
CID 4650844
N-cyclopropyl-4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42663465
N-butyl-3-[[(1S)-2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 7356595
4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propylbenzamide
CID 42663508
3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propan-2-ylbenzamide
CID 4260324
N-ethoxy-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 5237810
3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one
CID 42663449
4-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-propan-2-ylbenzamide
CID 42765807
N-ethoxy-4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42765872
N-benzhydryl-4-[[2-(3-methylbutyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42663547
N-[5-(diethylamino)pentan-2-yl]-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 4316464

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide?
The IUPAC name of 4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide (CID 42663467) is 4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide?
The canonical SMILES for 4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide is CCOCCCN1C(=O)c2ccccc2C1Nc1ccc(C(=O)NCCC(C)C)cc1.
What is the InChIKey of 4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide?
The InChIKey is ZKRMUYAZGQYXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-4-31-17-7-16-28-23(21-8-5-6-9-22(21)25(28)30)27-20-12-10-19(11-13-20)24(29)26-15-14-18(2)3/h5-6,8-13,18,23,27H,4,7,14-17H2,1-3H3,(H,26,29).
What are the key properties of 4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide?
4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide has a molecular weight of 423.56 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 42663467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).