(5E)-5-[(4-chlorophenyl)methylidene]-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride

C21H27Cl2NO — CID 6516862

IUPAC(5E)-5-[(4-chlorophenyl)methylidene]-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride
SMILESCN(C)CCC1(C2=CCCC2)CC/C(=C\c2ccc(Cl)cc2)C1=O.Cl
InChIInChI=1S/C21H26ClNO.ClH/c1-23(2)14-13-21(18-5-3-4-6-18)12-11-17(20(21)24)15-16-7-9-19(22)10-8-16;/h5,7-10,15H,3-4,6,11-14H2,1-2H3;1H/b17-15+;
InChIKeyCKTXVMBBSIGCBL-INTLEYBYSA-N
MW380.36 g/mol
LogP5.56
Rot. Bonds5

About (5E)-5-[(4-chlorophenyl)methylidene]-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride

(5E)-5-[(4-chlorophenyl)methylidene]-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride (PubChem CID 6516862) has the molecular formula C21H27Cl2NO and a molecular weight of 380.36 g/mol. Its IUPAC name is (5E)-5-[(4-chlorophenyl)methylidene]-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride.

Molecular Properties

Compound Name(5E)-5-[(4-chlorophenyl)methylidene]-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride
PubChem CID6516862
Molecular FormulaC21H27Cl2NO
Molecular Weight380.36 g/mol
Exact Mass379.15
IUPAC Name(5E)-5-[(4-chlorophenyl)methylidene]-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride
SMILESCN(C)CCC1(C2=CCCC2)CC/C(=C\c2ccc(Cl)cc2)C1=O.Cl
InChIInChI=1S/C21H26ClNO.ClH/c1-23(2)14-13-21(18-5-3-4-6-18)12-11-17(20(21)24)15-16-7-9-19(22)10-8-16;/h5,7-10,15H,3-4,6,11-14H2,1-2H3;1H/b17-15+;
InChIKeyCKTXVMBBSIGCBL-INTLEYBYSA-N
XLogP5.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.36
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride?
The IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride (CID 6516862) is (5E)-5-[(4-chlorophenyl)methylidene]-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride.
What is the SMILES notation for (5E)-5-[(4-chlorophenyl)methylidene]-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride?
The canonical SMILES for (5E)-5-[(4-chlorophenyl)methylidene]-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride is CN(C)CCC1(C2=CCCC2)CC/C(=C\c2ccc(Cl)cc2)C1=O.Cl.
What is the InChIKey of (5E)-5-[(4-chlorophenyl)methylidene]-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride?
The InChIKey is CKTXVMBBSIGCBL-INTLEYBYSA-N. The full InChI is InChI=1S/C21H26ClNO.ClH/c1-23(2)14-13-21(18-5-3-4-6-18)12-11-17(20(21)24)15-16-7-9-19(22)10-8-16;/h5,7-10,15H,3-4,6,11-14H2,1-2H3;1H/b17-15+;.
What are the key properties of (5E)-5-[(4-chlorophenyl)methylidene]-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride?
(5E)-5-[(4-chlorophenyl)methylidene]-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride has a molecular weight of 380.36 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-chlorophenyl)methylidene]-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride is sourced from PubChem (CID 6516862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).