(2E)-3-(cyclohexylamino)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one;methane

C24H29NO — CID 158059340

IUPAC(2E)-3-(cyclohexylamino)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one;methane
SMILESC.Cc1ccc(/C=C2/C(=O)c3ccccc3C2NC2CCCCC2)cc1
InChIInChI=1S/C23H25NO.CH4/c1-16-11-13-17(14-12-16)15-21-22(24-18-7-3-2-4-8-18)19-9-5-6-10-20(19)23(21)25;/h5-6,9-15,18,22,24H,2-4,7-8H2,1H3;1H4/b21-15+;
InChIKeyFKLOJSDUEGEPBP-NEMIEIFKSA-N
MW347.50 g/mol
LogP5.87
Rot. Bonds3

About (2E)-3-(cyclohexylamino)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one;methane

(2E)-3-(cyclohexylamino)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one;methane (PubChem CID 158059340) has the molecular formula C24H29NO and a molecular weight of 347.50 g/mol. Its IUPAC name is (2E)-3-(cyclohexylamino)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one;methane.

Molecular Properties

Compound Name(2E)-3-(cyclohexylamino)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one;methane
PubChem CID158059340
Molecular FormulaC24H29NO
Molecular Weight347.50 g/mol
Exact Mass347.22
IUPAC Name(2E)-3-(cyclohexylamino)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one;methane
SMILESC.Cc1ccc(/C=C2/C(=O)c3ccccc3C2NC2CCCCC2)cc1
InChIInChI=1S/C23H25NO.CH4/c1-16-11-13-17(14-12-16)15-21-22(24-18-7-3-2-4-8-18)19-9-5-6-10-20(19)23(21)25;/h5-6,9-15,18,22,24H,2-4,7-8H2,1H3;1H4/b21-15+;
InChIKeyFKLOJSDUEGEPBP-NEMIEIFKSA-N
XLogP5.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 55.87
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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Frequently Asked Questions

What is the IUPAC name of (2E)-3-(cyclohexylamino)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one;methane?
The IUPAC name of (2E)-3-(cyclohexylamino)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one;methane (CID 158059340) is (2E)-3-(cyclohexylamino)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one;methane.
What is the SMILES notation for (2E)-3-(cyclohexylamino)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one;methane?
The canonical SMILES for (2E)-3-(cyclohexylamino)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one;methane is C.Cc1ccc(/C=C2/C(=O)c3ccccc3C2NC2CCCCC2)cc1.
What is the InChIKey of (2E)-3-(cyclohexylamino)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one;methane?
The InChIKey is FKLOJSDUEGEPBP-NEMIEIFKSA-N. The full InChI is InChI=1S/C23H25NO.CH4/c1-16-11-13-17(14-12-16)15-21-22(24-18-7-3-2-4-8-18)19-9-5-6-10-20(19)23(21)25;/h5-6,9-15,18,22,24H,2-4,7-8H2,1H3;1H4/b21-15+;.
What are the key properties of (2E)-3-(cyclohexylamino)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one;methane?
(2E)-3-(cyclohexylamino)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one;methane has a molecular weight of 347.50 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(cyclohexylamino)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one;methane is sourced from PubChem (CID 158059340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).