N-(2-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide

C21H28N2O3 — CID 19241711

IUPACN-(2-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
SMILESCc1ccccc1NC(=O)CCCN1C(=O)C2CCC(C)(C1=O)C2(C)C
InChIInChI=1S/C21H28N2O3/c1-14-8-5-6-9-16(14)22-17(24)10-7-13-23-18(25)15-11-12-21(4,19(23)26)20(15,2)3/h5-6,8-9,15H,7,10-13H2,1-4H3,(H,22,24)
InChIKeyNFAVEMUSJSUWLR-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.53
Rot. Bonds5

About N-(2-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide

N-(2-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide (PubChem CID 19241711) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-(2-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
PubChem CID19241711
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC NameN-(2-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
SMILESCc1ccccc1NC(=O)CCCN1C(=O)C2CCC(C)(C1=O)C2(C)C
InChIInChI=1S/C21H28N2O3/c1-14-8-5-6-9-16(14)22-17(24)10-7-13-23-18(25)15-11-12-21(4,19(23)26)20(15,2)3/h5-6,8-9,15H,7,10-13H2,1-4H3,(H,22,24)
InChIKeyNFAVEMUSJSUWLR-UHFFFAOYSA-N
XLogP3.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-nitrophenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
CID 19241824
N-(4-bromo-2-methylphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19242119
N-(2-butoxyphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241961
N-[2,5-diethoxy-4-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]phenyl]benzamide
CID 19241893
N-(2-methyl-4-nitrophenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19242052
1,8,8-trimethyl-3-[(2-methylanilino)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 3094906
ethyl 4-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]benzoate
CID 19241750
3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 19241944
N-(2-methyl-4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 19241398
2-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 19241787
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
CID 19241899
3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid
CID 4157958

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide?
The IUPAC name of N-(2-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide (CID 19241711) is N-(2-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide.
What is the SMILES notation for N-(2-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide?
The canonical SMILES for N-(2-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide is Cc1ccccc1NC(=O)CCCN1C(=O)C2CCC(C)(C1=O)C2(C)C.
What is the InChIKey of N-(2-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide?
The InChIKey is NFAVEMUSJSUWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-14-8-5-6-9-16(14)22-17(24)10-7-13-23-18(25)15-11-12-21(4,19(23)26)20(15,2)3/h5-6,8-9,15H,7,10-13H2,1-4H3,(H,22,24).
What are the key properties of N-(2-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide?
N-(2-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide has a molecular weight of 356.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide is sourced from PubChem (CID 19241711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).