(2Z,6S)-2-[(benzylamino)methylidene]-6-methylcyclohexan-1-one

C15H19NO — CID 126187380

IUPAC(2Z,6S)-2-[(benzylamino)methylidene]-6-methylcyclohexan-1-one
SMILESC[C@H]1CCC/C(=C/NCc2ccccc2)C1=O
InChIInChI=1S/C15H19NO/c1-12-6-5-9-14(15(12)17)11-16-10-13-7-3-2-4-8-13/h2-4,7-8,11-12,16H,5-6,9-10H2,1H3/b14-11-/t12-/m0/s1
InChIKeyWRVGVDDCLGQAHP-PBBNAPBQSA-N
MW229.32 g/mol
LogP3.05
Rot. Bonds3

About (2Z,6S)-2-[(benzylamino)methylidene]-6-methylcyclohexan-1-one

(2Z,6S)-2-[(benzylamino)methylidene]-6-methylcyclohexan-1-one (PubChem CID 126187380) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is (2Z,6S)-2-[(benzylamino)methylidene]-6-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2Z,6S)-2-[(benzylamino)methylidene]-6-methylcyclohexan-1-one
PubChem CID126187380
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name(2Z,6S)-2-[(benzylamino)methylidene]-6-methylcyclohexan-1-one
SMILESC[C@H]1CCC/C(=C/NCc2ccccc2)C1=O
InChIInChI=1S/C15H19NO/c1-12-6-5-9-14(15(12)17)11-16-10-13-7-3-2-4-8-13/h2-4,7-8,11-12,16H,5-6,9-10H2,1H3/b14-11-/t12-/m0/s1
InChIKeyWRVGVDDCLGQAHP-PBBNAPBQSA-N
XLogP3.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.05
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

(2Z,6R)-2-(anilinomethylidene)-6-methylcyclohexan-1-one
CID 124675292
(2Z,6S)-2-[(2-fluoroanilino)methylidene]-6-methylcyclohexan-1-one
CID 126187500
(2Z,6S)-2-[[3-[(1R)-1-hydroxyethyl]anilino]methylidene]-6-methylcyclohexan-1-one
CID 6580830
2-hydroxy-4-[[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]amino]benzoic acid
CID 7266443
(6R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-6-methylcyclohexan-1-one
CID 938007
(2Z,6S)-2-[(3-chloro-4-fluoroanilino)methylidene]-6-methylcyclohexan-1-one
CID 126185774
(6Z)-2-benzyl-6-benzylidenecyclohexan-1-one
CID 23187438
N-benzylformamide
CID 139060556
2-[methyl(2-phenylethyl)amino]cyclopentan-1-one
CID 65488015
3-(benzylamino)cyclopentan-1-one
CID 59118330
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
benzene;N-benzylcyclohexanamine
CID 142622843

Frequently Asked Questions

What is the IUPAC name of (2Z,6S)-2-[(benzylamino)methylidene]-6-methylcyclohexan-1-one?
The IUPAC name of (2Z,6S)-2-[(benzylamino)methylidene]-6-methylcyclohexan-1-one (CID 126187380) is (2Z,6S)-2-[(benzylamino)methylidene]-6-methylcyclohexan-1-one.
What is the SMILES notation for (2Z,6S)-2-[(benzylamino)methylidene]-6-methylcyclohexan-1-one?
The canonical SMILES for (2Z,6S)-2-[(benzylamino)methylidene]-6-methylcyclohexan-1-one is C[C@H]1CCC/C(=C/NCc2ccccc2)C1=O.
What is the InChIKey of (2Z,6S)-2-[(benzylamino)methylidene]-6-methylcyclohexan-1-one?
The InChIKey is WRVGVDDCLGQAHP-PBBNAPBQSA-N. The full InChI is InChI=1S/C15H19NO/c1-12-6-5-9-14(15(12)17)11-16-10-13-7-3-2-4-8-13/h2-4,7-8,11-12,16H,5-6,9-10H2,1H3/b14-11-/t12-/m0/s1.
What are the key properties of (2Z,6S)-2-[(benzylamino)methylidene]-6-methylcyclohexan-1-one?
(2Z,6S)-2-[(benzylamino)methylidene]-6-methylcyclohexan-1-one has a molecular weight of 229.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6S)-2-[(benzylamino)methylidene]-6-methylcyclohexan-1-one is sourced from PubChem (CID 126187380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).