N-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzamide

C18H21NO2 — CID 2750683

IUPACN-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzamide
SMILESCC12CCC(/C(=C\NC(=O)c3ccccc3)C1=O)C2(C)C
InChIInChI=1S/C18H21NO2/c1-17(2)14-9-10-18(17,3)15(20)13(14)11-19-16(21)12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3,(H,19,21)/b13-11+
InChIKeyCCVJNEICICWCDO-ACCUITESSA-N
MW283.37 g/mol
LogP3.33
Rot. Bonds2

About N-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzamide

N-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzamide (PubChem CID 2750683) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is N-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzamide.

Molecular Properties

Compound NameN-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzamide
PubChem CID2750683
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC NameN-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzamide
SMILESCC12CCC(/C(=C\NC(=O)c3ccccc3)C1=O)C2(C)C
InChIInChI=1S/C18H21NO2/c1-17(2)14-9-10-18(17,3)15(20)13(14)11-19-16(21)12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3,(H,19,21)/b13-11+
InChIKeyCCVJNEICICWCDO-ACCUITESSA-N
XLogP3.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]benzamide
CID 7324825
(1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one
CID 90927855
2-hydroxy-N'-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzohydrazide
CID 5196839
(1S,3E,4S)-3-(hydroxymethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98129061
N-[4-[[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]amino]phenyl]acetamide
CID 23310044
N-[4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methylamino]phenyl]acetamide
CID 163054942
(2E)-2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)acetic acid
CID 6382165
(2Z)-2-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 98103226
2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 163169608
(3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine
CID 70538112
(3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one
CID 22524736
(3E)-1,7,7-trimethyl-3-[(naphthalen-1-ylamino)methylidene]bicyclo[2.2.1]heptan-2-one
CID 6157064

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzamide?
The IUPAC name of N-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzamide (CID 2750683) is N-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzamide.
What is the SMILES notation for N-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzamide?
The canonical SMILES for N-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzamide is CC12CCC(/C(=C\NC(=O)c3ccccc3)C1=O)C2(C)C.
What is the InChIKey of N-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzamide?
The InChIKey is CCVJNEICICWCDO-ACCUITESSA-N. The full InChI is InChI=1S/C18H21NO2/c1-17(2)14-9-10-18(17,3)15(20)13(14)11-19-16(21)12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3,(H,19,21)/b13-11+.
What are the key properties of N-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzamide?
N-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzamide has a molecular weight of 283.37 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzamide is sourced from PubChem (CID 2750683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).