3-bromo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide

C17H21BrN2O — CID 23314749

IUPAC3-bromo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)c1cccc(Br)c1)C2
InChIInChI=1S/C17H21BrN2O/c1-16(2)12-7-8-17(16,3)14(10-12)19-20-15(21)11-5-4-6-13(18)9-11/h4-6,9,12H,7-8,10H2,1-3H3,(H,20,21)/b19-14+/t12-,17-/m0/s1
InChIKeyGGANCFYHQIQCSZ-MHAIZMEMSA-N
MW349.27 g/mol
LogP4.38
Rot. Bonds2

About 3-bromo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide

3-bromo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide (PubChem CID 23314749) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is 3-bromo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
PubChem CID23314749
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name3-bromo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)c1cccc(Br)c1)C2
InChIInChI=1S/C17H21BrN2O/c1-16(2)12-7-8-17(16,3)14(10-12)19-20-15(21)11-5-4-6-13(18)9-11/h4-6,9,12H,7-8,10H2,1-3H3,(H,20,21)/b19-14+/t12-,17-/m0/s1
InChIKeyGGANCFYHQIQCSZ-MHAIZMEMSA-N
XLogP4.38
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23350614
3-(carbamoylamino)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23328034
3-nitro-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 9370628
3-nitro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327827
4-bromo-3-nitro-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 9371394
methyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate
CID 9371298
2-hydroxy-N-[(E)-[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 25251646
4-chloro-3-(methylsulfamoyl)-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327988
3-methyl-4-nitro-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327864
4-bromo-N-[2-oxo-2-[(2E)-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide
CID 9371020
2-fluoro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23328031
4-(1,3-dithiolan-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327983

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The IUPAC name of 3-bromo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide (CID 23314749) is 3-bromo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide.
What is the SMILES notation for 3-bromo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The canonical SMILES for 3-bromo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide is CC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)c1cccc(Br)c1)C2.
What is the InChIKey of 3-bromo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The InChIKey is GGANCFYHQIQCSZ-MHAIZMEMSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-16(2)12-7-8-17(16,3)14(10-12)19-20-15(21)11-5-4-6-13(18)9-11/h4-6,9,12H,7-8,10H2,1-3H3,(H,20,21)/b19-14+/t12-,17-/m0/s1.
What are the key properties of 3-bromo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
3-bromo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide has a molecular weight of 349.27 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide is sourced from PubChem (CID 23314749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).