3-oxo-1-(4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)-2-propyl-1H-isoindole-5-carboxamide

C30H35N3O2 — CID 46253346

IUPAC3-oxo-1-(4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)-2-propyl-1H-isoindole-5-carboxamide
SMILESCCCN1C(=O)c2cc(C(=O)Nc3ccc(C(C)C)cc3)ccc2C1Nc1ccc(C(C)C)cc1
InChIInChI=1S/C30H35N3O2/c1-6-17-33-28(31-24-12-7-21(8-13-24)19(2)3)26-16-11-23(18-27(26)30(33)35)29(34)32-25-14-9-22(10-15-25)20(4)5/h7-16,18-20,28,31H,6,17H2,1-5H3,(H,32,34)
InChIKeyPGYWIBKKNICXDZ-UHFFFAOYSA-N
MW469.63 g/mol
LogP7.16
Rot. Bonds8

About 3-oxo-1-(4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)-2-propyl-1H-isoindole-5-carboxamide

3-oxo-1-(4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)-2-propyl-1H-isoindole-5-carboxamide (PubChem CID 46253346) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 3-oxo-1-(4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)-2-propyl-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name3-oxo-1-(4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)-2-propyl-1H-isoindole-5-carboxamide
PubChem CID46253346
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Name3-oxo-1-(4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)-2-propyl-1H-isoindole-5-carboxamide
SMILESCCCN1C(=O)c2cc(C(=O)Nc3ccc(C(C)C)cc3)ccc2C1Nc1ccc(C(C)C)cc1
InChIInChI=1S/C30H35N3O2/c1-6-17-33-28(31-24-12-7-21(8-13-24)19(2)3)26-16-11-23(18-27(26)30(33)35)29(34)32-25-14-9-22(10-15-25)20(4)5/h7-16,18-20,28,31H,6,17H2,1-5H3,(H,32,34)
InChIKeyPGYWIBKKNICXDZ-UHFFFAOYSA-N
XLogP7.16
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-propan-2-ylbenzamide
CID 42765807
N-butan-2-yl-4-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]benzamide
CID 42765808
4-propan-2-yl-N-(4-propan-2-ylphenyl)benzamide
CID 1406437
1-N-butyl-3-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109051156
N-(3,4-dimethylphenyl)-4-[[(1R)-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 93102014
1-N,3-N,5-N-tris(4-propan-2-ylphenyl)benzene-1,3,5-tricarboxamide
CID 67992142
4-(ethylamino)-N-(4-propan-2-ylphenyl)benzamide
CID 62171719
1-(2-fluoroanilino)-N-(2-fluorophenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide
CID 46255676
1-methyl-6-oxo-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide
CID 110693057
4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propylbenzamide
CID 42663508
3-N-butyl-3-N-methyl-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109056374
3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
CID 3944177

Frequently Asked Questions

What is the IUPAC name of 3-oxo-1-(4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)-2-propyl-1H-isoindole-5-carboxamide?
The IUPAC name of 3-oxo-1-(4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)-2-propyl-1H-isoindole-5-carboxamide (CID 46253346) is 3-oxo-1-(4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)-2-propyl-1H-isoindole-5-carboxamide.
What is the SMILES notation for 3-oxo-1-(4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)-2-propyl-1H-isoindole-5-carboxamide?
The canonical SMILES for 3-oxo-1-(4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)-2-propyl-1H-isoindole-5-carboxamide is CCCN1C(=O)c2cc(C(=O)Nc3ccc(C(C)C)cc3)ccc2C1Nc1ccc(C(C)C)cc1.
What is the InChIKey of 3-oxo-1-(4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)-2-propyl-1H-isoindole-5-carboxamide?
The InChIKey is PGYWIBKKNICXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-6-17-33-28(31-24-12-7-21(8-13-24)19(2)3)26-16-11-23(18-27(26)30(33)35)29(34)32-25-14-9-22(10-15-25)20(4)5/h7-16,18-20,28,31H,6,17H2,1-5H3,(H,32,34).
What are the key properties of 3-oxo-1-(4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)-2-propyl-1H-isoindole-5-carboxamide?
3-oxo-1-(4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)-2-propyl-1H-isoindole-5-carboxamide has a molecular weight of 469.63 g/mol, XLogP of 7.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1-(4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)-2-propyl-1H-isoindole-5-carboxamide is sourced from PubChem (CID 46253346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).