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

C21H28ClNO — CID 6516860

IUPAC(5E)-5-benzylidene-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride
SMILESCN(C)CCC1(C2=CCCC2)CC/C(=C\c2ccccc2)C1=O.Cl
InChIInChI=1S/C21H27NO.ClH/c1-22(2)15-14-21(19-10-6-7-11-19)13-12-18(20(21)23)16-17-8-4-3-5-9-17;/h3-5,8-10,16H,6-7,11-15H2,1-2H3;1H/b18-16+;
InChIKeyXKGFNRZZCNVSQC-HYNBPGMHSA-N
MW345.91 g/mol
LogP4.90
Rot. Bonds5

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

(5E)-5-benzylidene-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride (PubChem CID 6516860) has the molecular formula C21H28ClNO and a molecular weight of 345.91 g/mol. Its IUPAC name is (5E)-5-benzylidene-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride.

Molecular Properties

Compound Name(5E)-5-benzylidene-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride
PubChem CID6516860
Molecular FormulaC21H28ClNO
Molecular Weight345.91 g/mol
Exact Mass345.19
IUPAC Name(5E)-5-benzylidene-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride
SMILESCN(C)CCC1(C2=CCCC2)CC/C(=C\c2ccccc2)C1=O.Cl
InChIInChI=1S/C21H27NO.ClH/c1-22(2)15-14-21(19-10-6-7-11-19)13-12-18(20(21)23)16-17-8-4-3-5-9-17;/h3-5,8-10,16H,6-7,11-15H2,1-2H3;1H/b18-16+;
InChIKeyXKGFNRZZCNVSQC-HYNBPGMHSA-N
XLogP4.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.91
LogP ≤ 54.90
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-benzylidene-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride?
The IUPAC name of (5E)-5-benzylidene-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride (CID 6516860) is (5E)-5-benzylidene-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride.
What is the SMILES notation for (5E)-5-benzylidene-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride?
The canonical SMILES for (5E)-5-benzylidene-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride is CN(C)CCC1(C2=CCCC2)CC/C(=C\c2ccccc2)C1=O.Cl.
What is the InChIKey of (5E)-5-benzylidene-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride?
The InChIKey is XKGFNRZZCNVSQC-HYNBPGMHSA-N. The full InChI is InChI=1S/C21H27NO.ClH/c1-22(2)15-14-21(19-10-6-7-11-19)13-12-18(20(21)23)16-17-8-4-3-5-9-17;/h3-5,8-10,16H,6-7,11-15H2,1-2H3;1H/b18-16+;.
What are the key properties of (5E)-5-benzylidene-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride?
(5E)-5-benzylidene-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride has a molecular weight of 345.91 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride is sourced from PubChem (CID 6516860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).