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

C29H29N3O2 — CID 44562809

IUPAC1-[2-(benzimidazol-1-yl)acetyl]-3-methyl-2,6-bis(4-methylphenyl)piperidin-4-one
SMILESCc1ccc(C2CC(=O)C(C)C(c3ccc(C)cc3)N2C(=O)Cn2cnc3ccccc32)cc1
InChIInChI=1S/C29H29N3O2/c1-19-8-12-22(13-9-19)26-16-27(33)21(3)29(23-14-10-20(2)11-15-23)32(26)28(34)17-31-18-30-24-6-4-5-7-25(24)31/h4-15,18,21,26,29H,16-17H2,1-3H3
InChIKeySNDKQNAEBJFOAS-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.57
Rot. Bonds4

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

1-[2-(benzimidazol-1-yl)acetyl]-3-methyl-2,6-bis(4-methylphenyl)piperidin-4-one (PubChem CID 44562809) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-[2-(benzimidazol-1-yl)acetyl]-3-methyl-2,6-bis(4-methylphenyl)piperidin-4-one.

Molecular Properties

Compound Name1-[2-(benzimidazol-1-yl)acetyl]-3-methyl-2,6-bis(4-methylphenyl)piperidin-4-one
PubChem CID44562809
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name1-[2-(benzimidazol-1-yl)acetyl]-3-methyl-2,6-bis(4-methylphenyl)piperidin-4-one
SMILESCc1ccc(C2CC(=O)C(C)C(c3ccc(C)cc3)N2C(=O)Cn2cnc3ccccc32)cc1
InChIInChI=1S/C29H29N3O2/c1-19-8-12-22(13-9-19)26-16-27(33)21(3)29(23-14-10-20(2)11-15-23)32(26)28(34)17-31-18-30-24-6-4-5-7-25(24)31/h4-15,18,21,26,29H,16-17H2,1-3H3
InChIKeySNDKQNAEBJFOAS-UHFFFAOYSA-N
XLogP5.57
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.57
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-methyl-2,6-bis(4-methylphenyl)piperidin-4-one?
The IUPAC name of 1-[2-(benzimidazol-1-yl)acetyl]-3-methyl-2,6-bis(4-methylphenyl)piperidin-4-one (CID 44562809) is 1-[2-(benzimidazol-1-yl)acetyl]-3-methyl-2,6-bis(4-methylphenyl)piperidin-4-one.
What is the SMILES notation for 1-[2-(benzimidazol-1-yl)acetyl]-3-methyl-2,6-bis(4-methylphenyl)piperidin-4-one?
The canonical SMILES for 1-[2-(benzimidazol-1-yl)acetyl]-3-methyl-2,6-bis(4-methylphenyl)piperidin-4-one is Cc1ccc(C2CC(=O)C(C)C(c3ccc(C)cc3)N2C(=O)Cn2cnc3ccccc32)cc1.
What is the InChIKey of 1-[2-(benzimidazol-1-yl)acetyl]-3-methyl-2,6-bis(4-methylphenyl)piperidin-4-one?
The InChIKey is SNDKQNAEBJFOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-19-8-12-22(13-9-19)26-16-27(33)21(3)29(23-14-10-20(2)11-15-23)32(26)28(34)17-31-18-30-24-6-4-5-7-25(24)31/h4-15,18,21,26,29H,16-17H2,1-3H3.
What are the key properties of 1-[2-(benzimidazol-1-yl)acetyl]-3-methyl-2,6-bis(4-methylphenyl)piperidin-4-one?
1-[2-(benzimidazol-1-yl)acetyl]-3-methyl-2,6-bis(4-methylphenyl)piperidin-4-one has a molecular weight of 451.57 g/mol, XLogP of 5.57, 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-methyl-2,6-bis(4-methylphenyl)piperidin-4-one is sourced from PubChem (CID 44562809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).