(2E,5E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methylpropylidene)cyclopentan-1-one

C18H23NO — CID 12004767

IUPAC(2E,5E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methylpropylidene)cyclopentan-1-one
SMILESCC(C)/C=C1\CC/C(=C\c2ccc(N(C)C)cc2)C1=O
InChIInChI=1S/C18H23NO/c1-13(2)11-15-7-8-16(18(15)20)12-14-5-9-17(10-6-14)19(3)4/h5-6,9-13H,7-8H2,1-4H3/b15-11+,16-12+
InChIKeyWPDRUGWTCLPNBA-JOBJLJCHSA-N
MW269.39 g/mol
LogP4.08
Rot. Bonds3

About (2E,5E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methylpropylidene)cyclopentan-1-one

(2E,5E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methylpropylidene)cyclopentan-1-one (PubChem CID 12004767) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is (2E,5E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methylpropylidene)cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methylpropylidene)cyclopentan-1-one
PubChem CID12004767
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name(2E,5E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methylpropylidene)cyclopentan-1-one
SMILESCC(C)/C=C1\CC/C(=C\c2ccc(N(C)C)cc2)C1=O
InChIInChI=1S/C18H23NO/c1-13(2)11-15-7-8-16(18(15)20)12-14-5-9-17(10-6-14)19(3)4/h5-6,9-13H,7-8H2,1-4H3/b15-11+,16-12+
InChIKeyWPDRUGWTCLPNBA-JOBJLJCHSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', '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,5E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methylpropylidene)cyclopentan-1-one?
The IUPAC name of (2E,5E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methylpropylidene)cyclopentan-1-one (CID 12004767) is (2E,5E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methylpropylidene)cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methylpropylidene)cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methylpropylidene)cyclopentan-1-one is CC(C)/C=C1\CC/C(=C\c2ccc(N(C)C)cc2)C1=O.
What is the InChIKey of (2E,5E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methylpropylidene)cyclopentan-1-one?
The InChIKey is WPDRUGWTCLPNBA-JOBJLJCHSA-N. The full InChI is InChI=1S/C18H23NO/c1-13(2)11-15-7-8-16(18(15)20)12-14-5-9-17(10-6-14)19(3)4/h5-6,9-13H,7-8H2,1-4H3/b15-11+,16-12+.
What are the key properties of (2E,5E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methylpropylidene)cyclopentan-1-one?
(2E,5E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methylpropylidene)cyclopentan-1-one has a molecular weight of 269.39 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methylpropylidene)cyclopentan-1-one is sourced from PubChem (CID 12004767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).