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

C18H21N3O — CID 9371252

IUPAC3-cyano-N-[(E)-[(1S,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(C#N)c1)C2
InChIInChI=1S/C18H21N3O/c1-17(2)14-7-8-18(17,3)15(10-14)20-21-16(22)13-6-4-5-12(9-13)11-19/h4-6,9,14H,7-8,10H2,1-3H3,(H,21,22)/b20-15+/t14-,18+/m0/s1
InChIKeyFZLCUYHRJLVQEZ-FSRQYECYSA-N
MW295.39 g/mol
LogP3.49
Rot. Bonds2

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

3-cyano-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide (PubChem CID 9371252) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 3-cyano-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide.

Molecular Properties

Compound Name3-cyano-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
PubChem CID9371252
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name3-cyano-N-[(E)-[(1S,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(C#N)c1)C2
InChIInChI=1S/C18H21N3O/c1-17(2)14-7-8-18(17,3)15(10-14)20-21-16(22)13-6-4-5-12(9-13)11-19/h4-6,9,14H,7-8,10H2,1-3H3,(H,21,22)/b20-15+/t14-,18+/m0/s1
InChIKeyFZLCUYHRJLVQEZ-FSRQYECYSA-N
XLogP3.49
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 7129928
3-(carbamoylamino)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23328034
methyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate
CID 9371298
2-fluoro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23328031
5-propyl-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-3-carboxamide
CID 98299340
5-chloro-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide
CID 9370981
N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]quinoline-2-carboxamide
CID 23327836
3-cyano-N-(1-methylcyclobutyl)benzamide
CID 115766115
3-cyano-N-(3,3-dimethylcyclopentyl)benzamide
CID 115880768
2-(3-methylphenoxy)-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 9371026
1-cyclohexyl-3-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]urea
CID 6160811
[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-methylbenzoate
CID 23375277

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The IUPAC name of 3-cyano-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide (CID 9371252) is 3-cyano-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide.
What is the SMILES notation for 3-cyano-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The canonical SMILES for 3-cyano-N-[(E)-[(1S,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(C#N)c1)C2.
What is the InChIKey of 3-cyano-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The InChIKey is FZLCUYHRJLVQEZ-FSRQYECYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-17(2)14-7-8-18(17,3)15(10-14)20-21-16(22)13-6-4-5-12(9-13)11-19/h4-6,9,14H,7-8,10H2,1-3H3,(H,21,22)/b20-15+/t14-,18+/m0/s1.
What are the key properties of 3-cyano-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
3-cyano-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide has a molecular weight of 295.39 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide is sourced from PubChem (CID 9371252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).