N,N-dibenzyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide

C24H26Br3NO — CID 4513009

IUPACN,N-dibenzyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCC1(C)C2(C(=O)N(Cc3ccccc3)Cc3ccccc3)CCC1(C(Br)Br)C2Br
InChIInChI=1S/C24H26Br3NO/c1-22(2)23(20(26)27)13-14-24(22,19(23)25)21(29)28(15-17-9-5-3-6-10-17)16-18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3
InChIKeyNDQJQWVKFXJELT-UHFFFAOYSA-N
MW584.19 g/mol
LogP6.90
Rot. Bonds6

About N,N-dibenzyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide

N,N-dibenzyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 4513009) has the molecular formula C24H26Br3NO and a molecular weight of 584.19 g/mol. Its IUPAC name is N,N-dibenzyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound NameN,N-dibenzyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
PubChem CID4513009
Molecular FormulaC24H26Br3NO
Molecular Weight584.19 g/mol
Exact Mass580.96
IUPAC NameN,N-dibenzyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCC1(C)C2(C(=O)N(Cc3ccccc3)Cc3ccccc3)CCC1(C(Br)Br)C2Br
InChIInChI=1S/C24H26Br3NO/c1-22(2)23(20(26)27)13-14-24(22,19(23)25)21(29)28(15-17-9-5-3-6-10-17)16-18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3
InChIKeyNDQJQWVKFXJELT-UHFFFAOYSA-N
XLogP6.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.19
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(3-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 98130303
(1S,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 98043685
(3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide
CID 100939572
[(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-piperidin-1-ylmethanone
CID 98422807
(3E)-N,N-dibenzyl-3-hydroxyimino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide
CID 18830162
6-bromo-4-(dibromomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 5218924
N-benzyl-2-bromo-N-ethylpropanamide
CID 82108939
benzyl-(2-bromo-2-methoxyethyl)carbamic acid
CID 68692716
N-benzyl-N-propan-2-yl-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 167757145
N,N-dibenzyl-N',N'-bis(2-methylpropyl)oxamide
CID 108523671
N-benzyl-N-ethyl-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propanamide
CID 84591484
N-benzyl-1,4,4-trimethyl-N-(3-methyl-2-oxobutyl)cycloheptane-1-carboxamide
CID 142015776

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of N,N-dibenzyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide (CID 4513009) is N,N-dibenzyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for N,N-dibenzyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for N,N-dibenzyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide is CC1(C)C2(C(=O)N(Cc3ccccc3)Cc3ccccc3)CCC1(C(Br)Br)C2Br.
What is the InChIKey of N,N-dibenzyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is NDQJQWVKFXJELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Br3NO/c1-22(2)23(20(26)27)13-14-24(22,19(23)25)21(29)28(15-17-9-5-3-6-10-17)16-18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3.
What are the key properties of N,N-dibenzyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
N,N-dibenzyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 584.19 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 4513009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).