2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one

C17H21NO2 — CID 135438786

IUPAC2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCCCC/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C17H21NO2/c1-2-3-9-18-12-15-16(19)10-14(11-17(15)20)13-7-5-4-6-8-13/h4-8,12,14,19H,2-3,9-11H2,1H3/b18-12+
InChIKeyUPFLSMNEPNNBKO-LDADJPATSA-N
MW271.36 g/mol
LogP3.82
Rot. Bonds5

About 2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 135438786) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID135438786
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCCCC/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C17H21NO2/c1-2-3-9-18-12-15-16(19)10-14(11-17(15)20)13-7-5-4-6-8-13/h4-8,12,14,19H,2-3,9-11H2,1H3/b18-12+
InChIKeyUPFLSMNEPNNBKO-LDADJPATSA-N
XLogP3.82
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146459491
3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one
CID 135433264
3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one
CID 135402604
3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146647200
2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135427879
2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135411570
3-hydroxy-2-[(6-methyl-2-pyridinyl)methyliminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146459318
3-hydroxy-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methyliminomethyl]cyclohex-2-en-1-one
CID 135447546
2-[2-(dimethylamino)ethyliminomethyl]-5-(3-fluorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 146459601
3-hydroxy-2-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-5-phenylcyclohex-2-en-1-one
CID 135441962
5-(3-chlorophenyl)-3-hydroxy-2-(2-iodoethyliminomethyl)cyclohex-2-en-1-one
CID 163672909
3-hydroxy-2-(1H-indol-2-ylmethyliminomethyl)-5-phenylcyclohex-2-en-1-one
CID 146459407

Frequently Asked Questions

What is the IUPAC name of 2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 135438786) is 2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one is CCCC/N=C/C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is UPFLSMNEPNNBKO-LDADJPATSA-N. The full InChI is InChI=1S/C17H21NO2/c1-2-3-9-18-12-15-16(19)10-14(11-17(15)20)13-7-5-4-6-8-13/h4-8,12,14,19H,2-3,9-11H2,1H3/b18-12+.
What are the key properties of 2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 271.36 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135438786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).