(2Z,6S)-2-[[3-[(1R)-1-hydroxyethyl]anilino]methylidene]-6-methylcyclohexan-1-one

C16H21NO2 — CID 6580830

IUPAC(2Z,6S)-2-[[3-[(1R)-1-hydroxyethyl]anilino]methylidene]-6-methylcyclohexan-1-one
SMILESC[C@H]1CCC/C(=C/Nc2cccc([C@@H](C)O)c2)C1=O
InChIInChI=1S/C16H21NO2/c1-11-5-3-7-14(16(11)19)10-17-15-8-4-6-13(9-15)12(2)18/h4,6,8-12,17-18H,3,5,7H2,1-2H3/b14-10-/t11-,12+/m0/s1
InChIKeyIJYVNNWYCLWURB-BKATZTBISA-N
MW259.35 g/mol
LogP3.42
Rot. Bonds3

About (2Z,6S)-2-[[3-[(1R)-1-hydroxyethyl]anilino]methylidene]-6-methylcyclohexan-1-one

(2Z,6S)-2-[[3-[(1R)-1-hydroxyethyl]anilino]methylidene]-6-methylcyclohexan-1-one (PubChem CID 6580830) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2Z,6S)-2-[[3-[(1R)-1-hydroxyethyl]anilino]methylidene]-6-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2Z,6S)-2-[[3-[(1R)-1-hydroxyethyl]anilino]methylidene]-6-methylcyclohexan-1-one
PubChem CID6580830
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(2Z,6S)-2-[[3-[(1R)-1-hydroxyethyl]anilino]methylidene]-6-methylcyclohexan-1-one
SMILESC[C@H]1CCC/C(=C/Nc2cccc([C@@H](C)O)c2)C1=O
InChIInChI=1S/C16H21NO2/c1-11-5-3-7-14(16(11)19)10-17-15-8-4-6-13(9-15)12(2)18/h4,6,8-12,17-18H,3,5,7H2,1-2H3/b14-10-/t11-,12+/m0/s1
InChIKeyIJYVNNWYCLWURB-BKATZTBISA-N
XLogP3.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,6S)-2-[[3-[(1R)-1-hydroxyethyl]anilino]methylidene]-6-methylcyclohexan-1-one?
The IUPAC name of (2Z,6S)-2-[[3-[(1R)-1-hydroxyethyl]anilino]methylidene]-6-methylcyclohexan-1-one (CID 6580830) is (2Z,6S)-2-[[3-[(1R)-1-hydroxyethyl]anilino]methylidene]-6-methylcyclohexan-1-one.
What is the SMILES notation for (2Z,6S)-2-[[3-[(1R)-1-hydroxyethyl]anilino]methylidene]-6-methylcyclohexan-1-one?
The canonical SMILES for (2Z,6S)-2-[[3-[(1R)-1-hydroxyethyl]anilino]methylidene]-6-methylcyclohexan-1-one is C[C@H]1CCC/C(=C/Nc2cccc([C@@H](C)O)c2)C1=O.
What is the InChIKey of (2Z,6S)-2-[[3-[(1R)-1-hydroxyethyl]anilino]methylidene]-6-methylcyclohexan-1-one?
The InChIKey is IJYVNNWYCLWURB-BKATZTBISA-N. The full InChI is InChI=1S/C16H21NO2/c1-11-5-3-7-14(16(11)19)10-17-15-8-4-6-13(9-15)12(2)18/h4,6,8-12,17-18H,3,5,7H2,1-2H3/b14-10-/t11-,12+/m0/s1.
What are the key properties of (2Z,6S)-2-[[3-[(1R)-1-hydroxyethyl]anilino]methylidene]-6-methylcyclohexan-1-one?
(2Z,6S)-2-[[3-[(1R)-1-hydroxyethyl]anilino]methylidene]-6-methylcyclohexan-1-one has a molecular weight of 259.35 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6S)-2-[[3-[(1R)-1-hydroxyethyl]anilino]methylidene]-6-methylcyclohexan-1-one is sourced from PubChem (CID 6580830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).