N-[2,6-dimethyl-4-(4-propyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)phenyl]-3,3-dimethylbutanamide

C25H38N2O — CID 144594355

IUPACN-[2,6-dimethyl-4-(4-propyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)phenyl]-3,3-dimethylbutanamide
SMILESCCCC1C=CCC2CN(c3cc(C)c(NC(=O)CC(C)(C)C)c(C)c3)CC12
InChIInChI=1S/C25H38N2O/c1-7-9-19-10-8-11-20-15-27(16-22(19)20)21-12-17(2)24(18(3)13-21)26-23(28)14-25(4,5)6/h8,10,12-13,19-20,22H,7,9,11,14-16H2,1-6H3,(H,26,28)
InChIKeyXSNQOOYFKQODRS-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.11
Rot. Bonds5

About N-[2,6-dimethyl-4-(4-propyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)phenyl]-3,3-dimethylbutanamide

N-[2,6-dimethyl-4-(4-propyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)phenyl]-3,3-dimethylbutanamide (PubChem CID 144594355) has the molecular formula C25H38N2O and a molecular weight of 382.59 g/mol. Its IUPAC name is N-[2,6-dimethyl-4-(4-propyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2,6-dimethyl-4-(4-propyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)phenyl]-3,3-dimethylbutanamide
PubChem CID144594355
Molecular FormulaC25H38N2O
Molecular Weight382.59 g/mol
Exact Mass382.30
IUPAC NameN-[2,6-dimethyl-4-(4-propyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)phenyl]-3,3-dimethylbutanamide
SMILESCCCC1C=CCC2CN(c3cc(C)c(NC(=O)CC(C)(C)C)c(C)c3)CC12
InChIInChI=1S/C25H38N2O/c1-7-9-19-10-8-11-20-15-27(16-22(19)20)21-12-17(2)24(18(3)13-21)26-23(28)14-25(4,5)6/h8,10,12-13,19-20,22H,7,9,11,14-16H2,1-6H3,(H,26,28)
InChIKeyXSNQOOYFKQODRS-UHFFFAOYSA-N
XLogP6.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2,6-dimethyl-4-(4-propyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)phenyl]-3,3-dimethylbutanamide with MolForge

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Related Compounds

N-[4-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 123900453
N-[4-(7-cyclopropyl-1,4-oxazepan-4-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 176712174
N-[6-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2,4-dimethyl-3-pyridinyl]-3,3-dimethylbutanamide
CID 123988434
N-[2,6-dimethyl-4-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)phenyl]-3,3-dimethylbutanamide
CID 147255048
N-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440599
N-[2,6-dimethyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3,3-dimethylbutanamide
CID 58097328
N-[4-(7-fluoro-1,3-dihydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440588
N-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 147695605
N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide
CID 24937078
N-[4-(7-butan-2-yloxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440554
N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 89483270
N-[4-(8-fluoro-7-propan-2-yloxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440530

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dimethyl-4-(4-propyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2,6-dimethyl-4-(4-propyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)phenyl]-3,3-dimethylbutanamide (CID 144594355) is N-[2,6-dimethyl-4-(4-propyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2,6-dimethyl-4-(4-propyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2,6-dimethyl-4-(4-propyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)phenyl]-3,3-dimethylbutanamide is CCCC1C=CCC2CN(c3cc(C)c(NC(=O)CC(C)(C)C)c(C)c3)CC12.
What is the InChIKey of N-[2,6-dimethyl-4-(4-propyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)phenyl]-3,3-dimethylbutanamide?
The InChIKey is XSNQOOYFKQODRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O/c1-7-9-19-10-8-11-20-15-27(16-22(19)20)21-12-17(2)24(18(3)13-21)26-23(28)14-25(4,5)6/h8,10,12-13,19-20,22H,7,9,11,14-16H2,1-6H3,(H,26,28).
What are the key properties of N-[2,6-dimethyl-4-(4-propyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)phenyl]-3,3-dimethylbutanamide?
N-[2,6-dimethyl-4-(4-propyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)phenyl]-3,3-dimethylbutanamide has a molecular weight of 382.59 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dimethyl-4-(4-propyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 144594355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).