(2E,6E)-2,6-bis[(4-aminophenyl)methylidene]-4-ethylcyclohexan-1-one

C22H24N2O — CID 126500097

IUPAC(2E,6E)-2,6-bis[(4-aminophenyl)methylidene]-4-ethylcyclohexan-1-one
SMILESCCC1C/C(=C\c2ccc(N)cc2)C(=O)/C(=C/c2ccc(N)cc2)C1
InChIInChI=1S/C22H24N2O/c1-2-15-11-18(13-16-3-7-20(23)8-4-16)22(25)19(12-15)14-17-5-9-21(24)10-6-17/h3-10,13-15H,2,11-12,23-24H2,1H3/b18-13+,19-14+
InChIKeyIGVLCAYLCAIWHV-JIBZRZDWSA-N
MW332.45 g/mol
LogP4.71
Rot. Bonds3

About (2E,6E)-2,6-bis[(4-aminophenyl)methylidene]-4-ethylcyclohexan-1-one

(2E,6E)-2,6-bis[(4-aminophenyl)methylidene]-4-ethylcyclohexan-1-one (PubChem CID 126500097) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(4-aminophenyl)methylidene]-4-ethylcyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(4-aminophenyl)methylidene]-4-ethylcyclohexan-1-one
PubChem CID126500097
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name(2E,6E)-2,6-bis[(4-aminophenyl)methylidene]-4-ethylcyclohexan-1-one
SMILESCCC1C/C(=C\c2ccc(N)cc2)C(=O)/C(=C/c2ccc(N)cc2)C1
InChIInChI=1S/C22H24N2O/c1-2-15-11-18(13-16-3-7-20(23)8-4-16)22(25)19(12-15)14-17-5-9-21(24)10-6-17/h3-10,13-15H,2,11-12,23-24H2,1H3/b18-13+,19-14+
InChIKeyIGVLCAYLCAIWHV-JIBZRZDWSA-N
XLogP4.71
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[(4-aminophenyl)methylidene]-4-ethylcyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[(4-aminophenyl)methylidene]-4-ethylcyclohexan-1-one (CID 126500097) is (2E,6E)-2,6-bis[(4-aminophenyl)methylidene]-4-ethylcyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[(4-aminophenyl)methylidene]-4-ethylcyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[(4-aminophenyl)methylidene]-4-ethylcyclohexan-1-one is CCC1C/C(=C\c2ccc(N)cc2)C(=O)/C(=C/c2ccc(N)cc2)C1.
What is the InChIKey of (2E,6E)-2,6-bis[(4-aminophenyl)methylidene]-4-ethylcyclohexan-1-one?
The InChIKey is IGVLCAYLCAIWHV-JIBZRZDWSA-N. The full InChI is InChI=1S/C22H24N2O/c1-2-15-11-18(13-16-3-7-20(23)8-4-16)22(25)19(12-15)14-17-5-9-21(24)10-6-17/h3-10,13-15H,2,11-12,23-24H2,1H3/b18-13+,19-14+.
What are the key properties of (2E,6E)-2,6-bis[(4-aminophenyl)methylidene]-4-ethylcyclohexan-1-one?
(2E,6E)-2,6-bis[(4-aminophenyl)methylidene]-4-ethylcyclohexan-1-one has a molecular weight of 332.45 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[(4-aminophenyl)methylidene]-4-ethylcyclohexan-1-one is sourced from PubChem (CID 126500097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).