(2E)-2-[(2,3-dimethoxyphenyl)methylidene]-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride

C17H24ClNO3 — CID 67064616

IUPAC(2E)-2-[(2,3-dimethoxyphenyl)methylidene]-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride
SMILESCOc1cccc(/C=C2\CCC(CN(C)C)C2=O)c1OC.Cl
InChIInChI=1S/C17H23NO3.ClH/c1-18(2)11-14-9-8-12(16(14)19)10-13-6-5-7-15(20-3)17(13)21-4;/h5-7,10,14H,8-9,11H2,1-4H3;1H/b12-10+;
InChIKeyZYAIXQXVYFMRMQ-VHPXAQPISA-N
MW325.84 g/mol
LogP3.05
Rot. Bonds5

About (2E)-2-[(2,3-dimethoxyphenyl)methylidene]-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride

(2E)-2-[(2,3-dimethoxyphenyl)methylidene]-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride (PubChem CID 67064616) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is (2E)-2-[(2,3-dimethoxyphenyl)methylidene]-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride.

Molecular Properties

Compound Name(2E)-2-[(2,3-dimethoxyphenyl)methylidene]-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride
PubChem CID67064616
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name(2E)-2-[(2,3-dimethoxyphenyl)methylidene]-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride
SMILESCOc1cccc(/C=C2\CCC(CN(C)C)C2=O)c1OC.Cl
InChIInChI=1S/C17H23NO3.ClH/c1-18(2)11-14-9-8-12(16(14)19)10-13-6-5-7-15(20-3)17(13)21-4;/h5-7,10,14H,8-9,11H2,1-4H3;1H/b12-10+;
InChIKeyZYAIXQXVYFMRMQ-VHPXAQPISA-N
XLogP3.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-[(2,3-dimethoxyphenyl)methylidene]-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride?
The IUPAC name of (2E)-2-[(2,3-dimethoxyphenyl)methylidene]-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride (CID 67064616) is (2E)-2-[(2,3-dimethoxyphenyl)methylidene]-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride.
What is the SMILES notation for (2E)-2-[(2,3-dimethoxyphenyl)methylidene]-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride?
The canonical SMILES for (2E)-2-[(2,3-dimethoxyphenyl)methylidene]-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride is COc1cccc(/C=C2\CCC(CN(C)C)C2=O)c1OC.Cl.
What is the InChIKey of (2E)-2-[(2,3-dimethoxyphenyl)methylidene]-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride?
The InChIKey is ZYAIXQXVYFMRMQ-VHPXAQPISA-N. The full InChI is InChI=1S/C17H23NO3.ClH/c1-18(2)11-14-9-8-12(16(14)19)10-13-6-5-7-15(20-3)17(13)21-4;/h5-7,10,14H,8-9,11H2,1-4H3;1H/b12-10+;.
What are the key properties of (2E)-2-[(2,3-dimethoxyphenyl)methylidene]-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride?
(2E)-2-[(2,3-dimethoxyphenyl)methylidene]-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride has a molecular weight of 325.84 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2,3-dimethoxyphenyl)methylidene]-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride is sourced from PubChem (CID 67064616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).