4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one

C31H38N2O — CID 73243791

IUPAC4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one
SMILESCC1CC(=Cc2ccc(N3CCCCC3)cc2)C(=O)C(=Cc2ccc(N3CCCCC3)cc2)C1
InChIInChI=1S/C31H38N2O/c1-24-20-27(22-25-8-12-29(13-9-25)32-16-4-2-5-17-32)31(34)28(21-24)23-26-10-14-30(15-11-26)33-18-6-3-7-19-33/h8-15,22-24H,2-7,16-21H2,1H3
InChIKeyKTHPKXXGORHCLK-UHFFFAOYSA-N
MW454.66 g/mol
LogP7.13
Rot. Bonds4

About 4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one

4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one (PubChem CID 73243791) has the molecular formula C31H38N2O and a molecular weight of 454.66 g/mol. Its IUPAC name is 4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one
PubChem CID73243791
Molecular FormulaC31H38N2O
Molecular Weight454.66 g/mol
Exact Mass454.30
IUPAC Name4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one
SMILESCC1CC(=Cc2ccc(N3CCCCC3)cc2)C(=O)C(=Cc2ccc(N3CCCCC3)cc2)C1
InChIInChI=1S/C31H38N2O/c1-24-20-27(22-25-8-12-29(13-9-25)32-16-4-2-5-17-32)31(34)28(21-24)23-26-10-14-30(15-11-26)33-18-6-3-7-19-33/h8-15,22-24H,2-7,16-21H2,1H3
InChIKeyKTHPKXXGORHCLK-UHFFFAOYSA-N
XLogP7.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of 4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one (CID 73243791) is 4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for 4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one is CC1CC(=Cc2ccc(N3CCCCC3)cc2)C(=O)C(=Cc2ccc(N3CCCCC3)cc2)C1.
What is the InChIKey of 4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one?
The InChIKey is KTHPKXXGORHCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O/c1-24-20-27(22-25-8-12-29(13-9-25)32-16-4-2-5-17-32)31(34)28(21-24)23-26-10-14-30(15-11-26)33-18-6-3-7-19-33/h8-15,22-24H,2-7,16-21H2,1H3.
What are the key properties of 4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one?
4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one has a molecular weight of 454.66 g/mol, XLogP of 7.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 73243791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).