5-chloro-6-[(2S)-4-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl]-1,3-dihydrobenzimidazol-2-one

C22H26ClN3O2 — CID 67714293

IUPAC5-chloro-6-[(2S)-4-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Cl)c([C@@H](Cc3ccccc3)CC(O)N3CCCCC3)cc2[nH]1
InChIInChI=1S/C22H26ClN3O2/c23-18-14-20-19(24-22(28)25-20)13-17(18)16(11-15-7-3-1-4-8-15)12-21(27)26-9-5-2-6-10-26/h1,3-4,7-8,13-14,16,21,27H,2,5-6,9-12H2,(H2,24,25,28)/t16-,21?/m0/s1
InChIKeyOTJJQHCJIQCIDL-BJQOMGFOSA-N
MW399.92 g/mol
LogP4.03
Rot. Bonds6

About 5-chloro-6-[(2S)-4-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl]-1,3-dihydrobenzimidazol-2-one

5-chloro-6-[(2S)-4-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 67714293) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 5-chloro-6-[(2S)-4-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-chloro-6-[(2S)-4-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl]-1,3-dihydrobenzimidazol-2-one
PubChem CID67714293
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name5-chloro-6-[(2S)-4-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Cl)c([C@@H](Cc3ccccc3)CC(O)N3CCCCC3)cc2[nH]1
InChIInChI=1S/C22H26ClN3O2/c23-18-14-20-19(24-22(28)25-20)13-17(18)16(11-15-7-3-1-4-8-15)12-21(27)26-9-5-2-6-10-26/h1,3-4,7-8,13-14,16,21,27H,2,5-6,9-12H2,(H2,24,25,28)/t16-,21?/m0/s1
InChIKeyOTJJQHCJIQCIDL-BJQOMGFOSA-N
XLogP4.03
TPSA72.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(2S)-4-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-chloro-6-[(2S)-4-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl]-1,3-dihydrobenzimidazol-2-one (CID 67714293) is 5-chloro-6-[(2S)-4-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-chloro-6-[(2S)-4-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-chloro-6-[(2S)-4-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cc(Cl)c([C@@H](Cc3ccccc3)CC(O)N3CCCCC3)cc2[nH]1.
What is the InChIKey of 5-chloro-6-[(2S)-4-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is OTJJQHCJIQCIDL-BJQOMGFOSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c23-18-14-20-19(24-22(28)25-20)13-17(18)16(11-15-7-3-1-4-8-15)12-21(27)26-9-5-2-6-10-26/h1,3-4,7-8,13-14,16,21,27H,2,5-6,9-12H2,(H2,24,25,28)/t16-,21?/m0/s1.
What are the key properties of 5-chloro-6-[(2S)-4-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl]-1,3-dihydrobenzimidazol-2-one?
5-chloro-6-[(2S)-4-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 399.92 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(2S)-4-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 67714293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).