1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]octadecan-1-one

C30H49N3O — CID 108739547

IUPAC1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C30H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29(34)33-24-22-26(23-25-33)30-31-27-19-17-18-20-28(27)32-30/h17-20,26H,2-16,21-25H2,1H3,(H,31,32)
InChIKeySQCRHOQWLYFRFH-UHFFFAOYSA-N
MW467.74 g/mol
LogP8.53
Rot. Bonds17

About 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]octadecan-1-one

1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]octadecan-1-one (PubChem CID 108739547) has the molecular formula C30H49N3O and a molecular weight of 467.74 g/mol. Its IUPAC name is 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]octadecan-1-one.

Molecular Properties

Compound Name1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]octadecan-1-one
PubChem CID108739547
Molecular FormulaC30H49N3O
Molecular Weight467.74 g/mol
Exact Mass467.39
IUPAC Name1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C30H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29(34)33-24-22-26(23-25-33)30-31-27-19-17-18-20-28(27)32-30/h17-20,26H,2-16,21-25H2,1H3,(H,31,32)
InChIKeySQCRHOQWLYFRFH-UHFFFAOYSA-N
XLogP8.53
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.74
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethylphenoxy)butan-1-one
CID 108762297
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 35348246
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-cyclopentylpropan-1-one
CID 33117135
2-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 35348582
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-[(2S)-oxolan-2-yl]propan-1-one
CID 94093377
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 60523367
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-piperazin-1-ylmethanone
CID 142409937
2-(1-butylpiperidin-4-yl)-1H-benzimidazole
CID 150629700
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-phenylsulfanylethanone
CID 35348941
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 33117061
1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-1-one
CID 108733576
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one
CID 35348225

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]octadecan-1-one?
The IUPAC name of 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]octadecan-1-one (CID 108739547) is 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]octadecan-1-one.
What is the SMILES notation for 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]octadecan-1-one?
The canonical SMILES for 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]octadecan-1-one is CCCCCCCCCCCCCCCCCC(=O)N1CCC(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]octadecan-1-one?
The InChIKey is SQCRHOQWLYFRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29(34)33-24-22-26(23-25-33)30-31-27-19-17-18-20-28(27)32-30/h17-20,26H,2-16,21-25H2,1H3,(H,31,32).
What are the key properties of 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]octadecan-1-one?
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]octadecan-1-one has a molecular weight of 467.74 g/mol, XLogP of 8.53, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]octadecan-1-one is sourced from PubChem (CID 108739547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).