3-hydroxy-5,5-dimethyl-2-[[1-(2-phenylacetyl)piperidin-4-yl]methyliminomethyl]cyclohex-2-en-1-one

C23H30N2O3 — CID 135447900

IUPAC3-hydroxy-5,5-dimethyl-2-[[1-(2-phenylacetyl)piperidin-4-yl]methyliminomethyl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/CC2CCN(C(=O)Cc3ccccc3)CC2)=C(O)C1
InChIInChI=1S/C23H30N2O3/c1-23(2)13-20(26)19(21(27)14-23)16-24-15-18-8-10-25(11-9-18)22(28)12-17-6-4-3-5-7-17/h3-7,16,18,26H,8-15H2,1-2H3/b24-16+
InChIKeyHQEMUXOGAHUNIZ-LFVJCYFKSA-N
MW382.50 g/mol
LogP3.74
Rot. Bonds5

About 3-hydroxy-5,5-dimethyl-2-[[1-(2-phenylacetyl)piperidin-4-yl]methyliminomethyl]cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-[[1-(2-phenylacetyl)piperidin-4-yl]methyliminomethyl]cyclohex-2-en-1-one (PubChem CID 135447900) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-[[1-(2-phenylacetyl)piperidin-4-yl]methyliminomethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-[[1-(2-phenylacetyl)piperidin-4-yl]methyliminomethyl]cyclohex-2-en-1-one
PubChem CID135447900
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name3-hydroxy-5,5-dimethyl-2-[[1-(2-phenylacetyl)piperidin-4-yl]methyliminomethyl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/CC2CCN(C(=O)Cc3ccccc3)CC2)=C(O)C1
InChIInChI=1S/C23H30N2O3/c1-23(2)13-20(26)19(21(27)14-23)16-24-15-18-8-10-25(11-9-18)22(28)12-17-6-4-3-5-7-17/h3-7,16,18,26H,8-15H2,1-2H3/b24-16+
InChIKeyHQEMUXOGAHUNIZ-LFVJCYFKSA-N
XLogP3.74
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-[[1-(2-phenylacetyl)piperidin-4-yl]methyliminomethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-[[1-(2-phenylacetyl)piperidin-4-yl]methyliminomethyl]cyclohex-2-en-1-one (CID 135447900) is 3-hydroxy-5,5-dimethyl-2-[[1-(2-phenylacetyl)piperidin-4-yl]methyliminomethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-[[1-(2-phenylacetyl)piperidin-4-yl]methyliminomethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-[[1-(2-phenylacetyl)piperidin-4-yl]methyliminomethyl]cyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/CC2CCN(C(=O)Cc3ccccc3)CC2)=C(O)C1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-[[1-(2-phenylacetyl)piperidin-4-yl]methyliminomethyl]cyclohex-2-en-1-one?
The InChIKey is HQEMUXOGAHUNIZ-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-23(2)13-20(26)19(21(27)14-23)16-24-15-18-8-10-25(11-9-18)22(28)12-17-6-4-3-5-7-17/h3-7,16,18,26H,8-15H2,1-2H3/b24-16+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-[[1-(2-phenylacetyl)piperidin-4-yl]methyliminomethyl]cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-[[1-(2-phenylacetyl)piperidin-4-yl]methyliminomethyl]cyclohex-2-en-1-one has a molecular weight of 382.50 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-[[1-(2-phenylacetyl)piperidin-4-yl]methyliminomethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135447900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).