(1R,3Z,4R)-3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C19H25NO2 — CID 98102344

IUPAC(1R,3Z,4R)-3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCCOc1ccc(N/C=C2\C(=O)[C@]3(C)CC[C@@H]2C3(C)C)cc1
InChIInChI=1S/C19H25NO2/c1-5-22-14-8-6-13(7-9-14)20-12-15-16-10-11-19(4,17(15)21)18(16,2)3/h6-9,12,16,20H,5,10-11H2,1-4H3/b15-12-/t16-,19-/m0/s1
InChIKeyGYVCCTGMMFPHGW-YQFFJRNJSA-N
MW299.41 g/mol
LogP4.41
Rot. Bonds4

About (1R,3Z,4R)-3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1R,3Z,4R)-3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 98102344) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (1R,3Z,4R)-3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3Z,4R)-3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID98102344
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(1R,3Z,4R)-3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCCOc1ccc(N/C=C2\C(=O)[C@]3(C)CC[C@@H]2C3(C)C)cc1
InChIInChI=1S/C19H25NO2/c1-5-22-14-8-6-13(7-9-14)20-12-15-16-10-11-19(4,17(15)21)18(16,2)3/h6-9,12,16,20H,5,10-11H2,1-4H3/b15-12-/t16-,19-/m0/s1
InChIKeyGYVCCTGMMFPHGW-YQFFJRNJSA-N
XLogP4.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 2750923
(1R,4R)-3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 162812947
(1S,3Z,4S)-3-[(4-aminoanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98102347
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
1,7,7-trimethyl-3-[[4-[4-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenoxy]butoxy]phenyl]methylidene]bicyclo[2.2.1]heptan-2-one
CID 54502070
3-[[4-(2-hydroxyethoxy)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 54451397
(3E)-1,7,7-trimethyl-3-[(naphthalen-1-ylamino)methylidene]bicyclo[2.2.1]heptan-2-one
CID 6157064
(1R,3Z,4S)-1,7,7-trimethyl-3-[(3Z)-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propylidene]bicyclo[2.2.1]heptan-2-one
CID 93474253
2-[(4-ethoxyanilino)methylidene]cyclopentan-1-one
CID 3557517
(1S,3Z,4S)-3-(aminomethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98102644
(1R,3Z,4R)-1,7,7-trimethyl-3-[(2Z)-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethylidene]bicyclo[2.2.1]heptan-2-one
CID 98103030

Frequently Asked Questions

What is the IUPAC name of (1R,3Z,4R)-3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,3Z,4R)-3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 98102344) is (1R,3Z,4R)-3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,3Z,4R)-3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,3Z,4R)-3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CCOc1ccc(N/C=C2\C(=O)[C@]3(C)CC[C@@H]2C3(C)C)cc1.
What is the InChIKey of (1R,3Z,4R)-3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is GYVCCTGMMFPHGW-YQFFJRNJSA-N. The full InChI is InChI=1S/C19H25NO2/c1-5-22-14-8-6-13(7-9-14)20-12-15-16-10-11-19(4,17(15)21)18(16,2)3/h6-9,12,16,20H,5,10-11H2,1-4H3/b15-12-/t16-,19-/m0/s1.
What are the key properties of (1R,3Z,4R)-3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1R,3Z,4R)-3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 299.41 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z,4R)-3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 98102344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).