2-(cyclopentyliminomethyl)-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one

C19H23NO3 — CID 135403479

IUPAC2-(cyclopentyliminomethyl)-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/C3CCCC3)=C(O)C2)cc1
InChIInChI=1S/C19H23NO3/c1-23-16-8-6-13(7-9-16)14-10-18(21)17(19(22)11-14)12-20-15-4-2-3-5-15/h6-9,12,14-15,21H,2-5,10-11H2,1H3/b20-12+
InChIKeyIDFPHJUASFVHKR-UDWIEESQSA-N
MW313.40 g/mol
LogP3.97
Rot. Bonds4

About 2-(cyclopentyliminomethyl)-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one

2-(cyclopentyliminomethyl)-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one (PubChem CID 135403479) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-(cyclopentyliminomethyl)-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(cyclopentyliminomethyl)-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
PubChem CID135403479
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name2-(cyclopentyliminomethyl)-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/C3CCCC3)=C(O)C2)cc1
InChIInChI=1S/C19H23NO3/c1-23-16-8-6-13(7-9-16)14-10-18(21)17(19(22)11-14)12-20-15-4-2-3-5-15/h6-9,12,14-15,21H,2-5,10-11H2,1H3/b20-12+
InChIKeyIDFPHJUASFVHKR-UDWIEESQSA-N
XLogP3.97
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-{[(3-Hydroxypropyl)amino]methylidene}-5-(4-methoxyphenyl)cyclohexane-1,3-dione
CID 135435552
2-(Isobutylamino-methylene)-5-(4-methoxy-phenyl)-cyclohexane-1,3-dione
CID 135481536
2-{[(2-Hydroxyethyl)amino]methylidene}-5-(4-methoxyphenyl)cyclohexane-1,3-dione
CID 135486333
5-(3,4-Dimethoxyphenyl)-2-[(2-hydroxyethylamino)methylidene]cyclohexane-1,3-dione
CID 135408450
2-({[2-(4-Methoxyphenyl)ethyl]amino}methylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 135446659
2-({[(4-Methoxyphenyl)methyl]amino}methylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 135449196
2-({[2-(4-Hexanoylpiperazin-1-yl)ethyl]amino}methylidene)-5-(4-methoxyphenyl)cyclohexane-1,3-dione
CID 135513622
methyl (Z)-12-[(4-methoxyphenyl)methylideneamino]octadec-9-enoate
CID 118714916
5-(4-Methoxyphenyl)-2-({[3-(4-morpholinyl)propyl]amino}methylene)-1,3-cyclohexanedione
CID 135408449
5-(4-Methoxyphenyl)-2-({[2-(morpholin-4-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione
CID 135435901
5-(4-Methoxyphenyl)-2-({[2-(4-propanoylpiperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione
CID 135503982
5-(4-Methoxyphenyl)-2-[(2-piperazin-1-ylethylamino)methylidene]cyclohexane-1,3-dione
CID 135426194

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentyliminomethyl)-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of 2-(cyclopentyliminomethyl)-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one (CID 135403479) is 2-(cyclopentyliminomethyl)-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-(cyclopentyliminomethyl)-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-(cyclopentyliminomethyl)-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one is COc1ccc(C2CC(=O)C(/C=N/C3CCCC3)=C(O)C2)cc1.
What is the InChIKey of 2-(cyclopentyliminomethyl)-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is IDFPHJUASFVHKR-UDWIEESQSA-N. The full InChI is InChI=1S/C19H23NO3/c1-23-16-8-6-13(7-9-16)14-10-18(21)17(19(22)11-14)12-20-15-4-2-3-5-15/h6-9,12,14-15,21H,2-5,10-11H2,1H3/b20-12+.
What are the key properties of 2-(cyclopentyliminomethyl)-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
2-(cyclopentyliminomethyl)-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 313.40 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentyliminomethyl)-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135403479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).