(5Z)-2-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride

C16H22ClNO2 — CID 6516821

IUPAC(5Z)-2-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
SMILESCOc1ccc(/C=C2/CCC(CN(C)C)C2=O)cc1.Cl
InChIInChI=1S/C16H21NO2.ClH/c1-17(2)11-14-7-6-13(16(14)18)10-12-4-8-15(19-3)9-5-12;/h4-5,8-10,14H,6-7,11H2,1-3H3;1H/b13-10-;
InChIKeyITZMZWGTPDFLEN-ALUHPYBCSA-N
MW295.81 g/mol
LogP3.04
Rot. Bonds4

About (5Z)-2-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride

(5Z)-2-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride (PubChem CID 6516821) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is (5Z)-2-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride.

Molecular Properties

Compound Name(5Z)-2-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
PubChem CID6516821
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name(5Z)-2-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
SMILESCOc1ccc(/C=C2/CCC(CN(C)C)C2=O)cc1.Cl
InChIInChI=1S/C16H21NO2.ClH/c1-17(2)11-14-7-6-13(16(14)18)10-12-4-8-15(19-3)9-5-12;/h4-5,8-10,14H,6-7,11H2,1-3H3;1H/b13-10-;
InChIKeyITZMZWGTPDFLEN-ALUHPYBCSA-N
XLogP3.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (5Z)-2-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride?
The IUPAC name of (5Z)-2-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride (CID 6516821) is (5Z)-2-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride.
What is the SMILES notation for (5Z)-2-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride?
The canonical SMILES for (5Z)-2-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride is COc1ccc(/C=C2/CCC(CN(C)C)C2=O)cc1.Cl.
What is the InChIKey of (5Z)-2-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride?
The InChIKey is ITZMZWGTPDFLEN-ALUHPYBCSA-N. The full InChI is InChI=1S/C16H21NO2.ClH/c1-17(2)11-14-7-6-13(16(14)18)10-12-4-8-15(19-3)9-5-12;/h4-5,8-10,14H,6-7,11H2,1-3H3;1H/b13-10-;.
What are the key properties of (5Z)-2-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride?
(5Z)-2-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride has a molecular weight of 295.81 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride is sourced from PubChem (CID 6516821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).