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

C25H33N3O3 — CID 4650844

IUPAC3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
SMILESCCOCCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)NCCC(C)C)c1
InChIInChI=1S/C25H33N3O3/c1-4-31-16-8-15-28-23(21-11-5-6-12-22(21)25(28)30)27-20-10-7-9-19(17-20)24(29)26-14-13-18(2)3/h5-7,9-12,17-18,23,27H,4,8,13-16H2,1-3H3,(H,26,29)
InChIKeyWESNDSBLOOOPKP-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.46
Rot. Bonds11

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

3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide (PubChem CID 4650844) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
PubChem CID4650844
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
SMILESCCOCCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)NCCC(C)C)c1
InChIInChI=1S/C25H33N3O3/c1-4-31-16-8-15-28-23(21-11-5-6-12-22(21)25(28)30)27-20-10-7-9-19(17-20)24(29)26-14-13-18(2)3/h5-7,9-12,17-18,23,27H,4,8,13-16H2,1-3H3,(H,26,29)
InChIKeyWESNDSBLOOOPKP-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

N-butyl-3-[[(1S)-2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 7356595
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
N-ethoxy-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 5237810
N-[5-(diethylamino)pentan-2-yl]-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 4316464
4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propylbenzamide
CID 42663448
N-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide
CID 7230924
3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
CID 42663625
3-[3-(4-benzylpiperidine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one
CID 42766347
N-(3,4-dimethylphenyl)-3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42766329
2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 3944316
ethyl 1-[3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate
CID 3582866

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide?
The IUPAC name of 3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide (CID 4650844) is 3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide?
The canonical SMILES for 3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide is CCOCCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)NCCC(C)C)c1.
What is the InChIKey of 3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide?
The InChIKey is WESNDSBLOOOPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-4-31-16-8-15-28-23(21-11-5-6-12-22(21)25(28)30)27-20-10-7-9-19(17-20)24(29)26-14-13-18(2)3/h5-7,9-12,17-18,23,27H,4,8,13-16H2,1-3H3,(H,26,29).
What are the key properties of 3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide?
3-[[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 3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 4650844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).