(5Z)-2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride

C16H22ClNO3 — CID 67064907

IUPAC(5Z)-2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
SMILESCOc1cc(/C=C2/CCC(CN(C)C)C2=O)ccc1O.Cl
InChIInChI=1S/C16H21NO3.ClH/c1-17(2)10-13-6-5-12(16(13)19)8-11-4-7-14(18)15(9-11)20-3;/h4,7-9,13,18H,5-6,10H2,1-3H3;1H/b12-8-;
InChIKeyPYGJIIZZMMOARI-JCTPKUEWSA-N
MW311.81 g/mol
LogP2.75
Rot. Bonds4

About (5Z)-2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride

(5Z)-2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride (PubChem CID 67064907) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is (5Z)-2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride.

Molecular Properties

Compound Name(5Z)-2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
PubChem CID67064907
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name(5Z)-2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
SMILESCOc1cc(/C=C2/CCC(CN(C)C)C2=O)ccc1O.Cl
InChIInChI=1S/C16H21NO3.ClH/c1-17(2)10-13-6-5-12(16(13)19)8-11-4-7-14(18)15(9-11)20-3;/h4,7-9,13,18H,5-6,10H2,1-3H3;1H/b12-8-;
InChIKeyPYGJIIZZMMOARI-JCTPKUEWSA-N
XLogP2.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.75
H-Bond Donors ≤ 51
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 (5Z)-2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride?
The IUPAC name of (5Z)-2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride (CID 67064907) is (5Z)-2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride.
What is the SMILES notation for (5Z)-2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride?
The canonical SMILES for (5Z)-2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride is COc1cc(/C=C2/CCC(CN(C)C)C2=O)ccc1O.Cl.
What is the InChIKey of (5Z)-2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride?
The InChIKey is PYGJIIZZMMOARI-JCTPKUEWSA-N. The full InChI is InChI=1S/C16H21NO3.ClH/c1-17(2)10-13-6-5-12(16(13)19)8-11-4-7-14(18)15(9-11)20-3;/h4,7-9,13,18H,5-6,10H2,1-3H3;1H/b12-8-;.
What are the key properties of (5Z)-2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride?
(5Z)-2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride has a molecular weight of 311.81 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride is sourced from PubChem (CID 67064907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).