2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

C21H28BrNO2 — CID 4728417

IUPAC2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCCCCc1ccc(NC(=O)C23CCC(C)(C(=O)C2Br)C3(C)C)cc1
InChIInChI=1S/C21H28BrNO2/c1-5-6-7-14-8-10-15(11-9-14)23-18(25)21-13-12-20(4,19(21,2)3)17(24)16(21)22/h8-11,16H,5-7,12-13H2,1-4H3,(H,23,25)
InChIKeyMXXZCXPKKLIBHI-UHFFFAOYSA-N
MW406.36 g/mol
LogP5.13
Rot. Bonds5

About 2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4728417) has the molecular formula C21H28BrNO2 and a molecular weight of 406.36 g/mol. Its IUPAC name is 2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID4728417
Molecular FormulaC21H28BrNO2
Molecular Weight406.36 g/mol
Exact Mass405.13
IUPAC Name2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCCCCc1ccc(NC(=O)C23CCC(C)(C(=O)C2Br)C3(C)C)cc1
InChIInChI=1S/C21H28BrNO2/c1-5-6-7-14-8-10-15(11-9-14)23-18(25)21-13-12-20(4,19(21,2)3)17(24)16(21)22/h8-11,16H,5-7,12-13H2,1-4H3,(H,23,25)
InChIKeyMXXZCXPKKLIBHI-UHFFFAOYSA-N
XLogP5.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.36
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,4S)-2-bromo-4,7,7-trimethyl-N-(4-methylphenyl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98151182
(1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6588475
(1S,2S,4R)-2-bromo-N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6997058
(1R,2S,4R)-2-bromo-4,7,7-trimethyl-3-oxo-N-pyridin-3-ylbicyclo[2.2.1]heptane-1-carboxamide
CID 98152147
N-(4-butylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6838795
(1R,2S,4S)-2-bromo-N-(2,3-dichlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 40955843
(1S,2R,4S)-2-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98351048
2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 4730656
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
2-bromo-4,7,7-trimethyl-N'-(4-nitrobenzoyl)-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide
CID 4728522
1-(4-bromophenyl)-3-(4-butylphenyl)urea
CID 108869207
1-(4-butylphenyl)-3-(4-ethylphenyl)urea
CID 4616049

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 4728417) is 2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is CCCCc1ccc(NC(=O)C23CCC(C)(C(=O)C2Br)C3(C)C)cc1.
What is the InChIKey of 2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is MXXZCXPKKLIBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrNO2/c1-5-6-7-14-8-10-15(11-9-14)23-18(25)21-13-12-20(4,19(21,2)3)17(24)16(21)22/h8-11,16H,5-7,12-13H2,1-4H3,(H,23,25).
What are the key properties of 2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 406.36 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4728417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).