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

C20H25BrN2O3 — CID 19242119

IUPACN-(4-bromo-2-methylphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
SMILESCc1cc(Br)ccc1NC(=O)CCN1C(=O)C2CCC(C)(C1=O)C2(C)C
InChIInChI=1S/C20H25BrN2O3/c1-12-11-13(21)5-6-15(12)22-16(24)8-10-23-17(25)14-7-9-20(4,18(23)26)19(14,2)3/h5-6,11,14H,7-10H2,1-4H3,(H,22,24)
InChIKeyRSGOHBVPQGPTBA-UHFFFAOYSA-N
MW421.34 g/mol
LogP3.90
Rot. Bonds4

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

N-(4-bromo-2-methylphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide (PubChem CID 19242119) has the molecular formula C20H25BrN2O3 and a molecular weight of 421.34 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
PubChem CID19242119
Molecular FormulaC20H25BrN2O3
Molecular Weight421.34 g/mol
Exact Mass420.10
IUPAC NameN-(4-bromo-2-methylphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
SMILESCc1cc(Br)ccc1NC(=O)CCN1C(=O)C2CCC(C)(C1=O)C2(C)C
InChIInChI=1S/C20H25BrN2O3/c1-12-11-13(21)5-6-15(12)22-16(24)8-10-23-17(25)14-7-9-20(4,18(23)26)19(14,2)3/h5-6,11,14H,7-10H2,1-4H3,(H,22,24)
InChIKeyRSGOHBVPQGPTBA-UHFFFAOYSA-N
XLogP3.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.90
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-methyl-4-nitrophenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19242052
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-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
CID 19241711
N-(2-methyl-4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 19241398
N-(2-butoxyphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241961
N-(3-bromophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 19241341
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19242040
3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid
CID 4157958
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide
CID 51575860
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 42906327
N-(2-nitrophenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
CID 19241824
2-methylpropyl 4-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]benzoate
CID 19241970

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide (CID 19242119) is N-(4-bromo-2-methylphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide is Cc1cc(Br)ccc1NC(=O)CCN1C(=O)C2CCC(C)(C1=O)C2(C)C.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?
The InChIKey is RSGOHBVPQGPTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3/c1-12-11-13(21)5-6-15(12)22-16(24)8-10-23-17(25)14-7-9-20(4,18(23)26)19(14,2)3/h5-6,11,14H,7-10H2,1-4H3,(H,22,24).
What are the key properties of N-(4-bromo-2-methylphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?
N-(4-bromo-2-methylphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide has a molecular weight of 421.34 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide is sourced from PubChem (CID 19242119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).