1-[2-(benzimidazol-1-yl)acetyl]-3,5-dimethyl-2,6-bis(4-methylphenyl)piperidin-4-one

C30H31N3O2 — CID 44562853

IUPAC1-[2-(benzimidazol-1-yl)acetyl]-3,5-dimethyl-2,6-bis(4-methylphenyl)piperidin-4-one
SMILESCc1ccc(C2C(C)C(=O)C(C)C(c3ccc(C)cc3)N2C(=O)Cn2cnc3ccccc32)cc1
InChIInChI=1S/C30H31N3O2/c1-19-9-13-23(14-10-19)28-21(3)30(35)22(4)29(24-15-11-20(2)12-16-24)33(28)27(34)17-32-18-31-25-7-5-6-8-26(25)32/h5-16,18,21-22,28-29H,17H2,1-4H3
InChIKeyKMNOSTLBPLPSEO-UHFFFAOYSA-N
MW465.60 g/mol
LogP5.82
Rot. Bonds4

About 1-[2-(benzimidazol-1-yl)acetyl]-3,5-dimethyl-2,6-bis(4-methylphenyl)piperidin-4-one

1-[2-(benzimidazol-1-yl)acetyl]-3,5-dimethyl-2,6-bis(4-methylphenyl)piperidin-4-one (PubChem CID 44562853) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 1-[2-(benzimidazol-1-yl)acetyl]-3,5-dimethyl-2,6-bis(4-methylphenyl)piperidin-4-one.

Molecular Properties

Compound Name1-[2-(benzimidazol-1-yl)acetyl]-3,5-dimethyl-2,6-bis(4-methylphenyl)piperidin-4-one
PubChem CID44562853
Molecular FormulaC30H31N3O2
Molecular Weight465.60 g/mol
Exact Mass465.24
IUPAC Name1-[2-(benzimidazol-1-yl)acetyl]-3,5-dimethyl-2,6-bis(4-methylphenyl)piperidin-4-one
SMILESCc1ccc(C2C(C)C(=O)C(C)C(c3ccc(C)cc3)N2C(=O)Cn2cnc3ccccc32)cc1
InChIInChI=1S/C30H31N3O2/c1-19-9-13-23(14-10-19)28-21(3)30(35)22(4)29(24-15-11-20(2)12-16-24)33(28)27(34)17-32-18-31-25-7-5-6-8-26(25)32/h5-16,18,21-22,28-29H,17H2,1-4H3
InChIKeyKMNOSTLBPLPSEO-UHFFFAOYSA-N
XLogP5.82
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzimidazol-1-yl)acetyl]-3,5-dimethyl-2,6-bis(4-methylphenyl)piperidin-4-one?
The IUPAC name of 1-[2-(benzimidazol-1-yl)acetyl]-3,5-dimethyl-2,6-bis(4-methylphenyl)piperidin-4-one (CID 44562853) is 1-[2-(benzimidazol-1-yl)acetyl]-3,5-dimethyl-2,6-bis(4-methylphenyl)piperidin-4-one.
What is the SMILES notation for 1-[2-(benzimidazol-1-yl)acetyl]-3,5-dimethyl-2,6-bis(4-methylphenyl)piperidin-4-one?
The canonical SMILES for 1-[2-(benzimidazol-1-yl)acetyl]-3,5-dimethyl-2,6-bis(4-methylphenyl)piperidin-4-one is Cc1ccc(C2C(C)C(=O)C(C)C(c3ccc(C)cc3)N2C(=O)Cn2cnc3ccccc32)cc1.
What is the InChIKey of 1-[2-(benzimidazol-1-yl)acetyl]-3,5-dimethyl-2,6-bis(4-methylphenyl)piperidin-4-one?
The InChIKey is KMNOSTLBPLPSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2/c1-19-9-13-23(14-10-19)28-21(3)30(35)22(4)29(24-15-11-20(2)12-16-24)33(28)27(34)17-32-18-31-25-7-5-6-8-26(25)32/h5-16,18,21-22,28-29H,17H2,1-4H3.
What are the key properties of 1-[2-(benzimidazol-1-yl)acetyl]-3,5-dimethyl-2,6-bis(4-methylphenyl)piperidin-4-one?
1-[2-(benzimidazol-1-yl)acetyl]-3,5-dimethyl-2,6-bis(4-methylphenyl)piperidin-4-one has a molecular weight of 465.60 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzimidazol-1-yl)acetyl]-3,5-dimethyl-2,6-bis(4-methylphenyl)piperidin-4-one is sourced from PubChem (CID 44562853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).