5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazol-2-one

C23H25N3O — CID 10784705

IUPAC5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C#CCCN3CCC(Cc4ccccc4)CC3)cc2[nH]1
InChIInChI=1S/C23H25N3O/c27-23-24-21-10-9-19(17-22(21)25-23)8-4-5-13-26-14-11-20(12-15-26)16-18-6-2-1-3-7-18/h1-3,6-7,9-10,17,20H,5,11-16H2,(H2,24,25,27)
InChIKeyYPIIDKJUZJKZGT-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.55
Rot. Bonds4

About 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazol-2-one

5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 10784705) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID10784705
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C#CCCN3CCC(Cc4ccccc4)CC3)cc2[nH]1
InChIInChI=1S/C23H25N3O/c27-23-24-21-10-9-19(17-22(21)25-23)8-4-5-13-26-14-11-20(12-15-26)16-18-6-2-1-3-7-18/h1-3,6-7,9-10,17,20H,5,11-16H2,(H2,24,25,27)
InChIKeyYPIIDKJUZJKZGT-UHFFFAOYSA-N
XLogP3.55
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazol-2-one (CID 10784705) is 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(C#CCCN3CCC(Cc4ccccc4)CC3)cc2[nH]1.
What is the InChIKey of 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is YPIIDKJUZJKZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c27-23-24-21-10-9-19(17-22(21)25-23)8-4-5-13-26-14-11-20(12-15-26)16-18-6-2-1-3-7-18/h1-3,6-7,9-10,17,20H,5,11-16H2,(H2,24,25,27).
What are the key properties of 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazol-2-one?
5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 359.47 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 10784705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).