5-[2-[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]-1,3-dihydrobenzimidazol-2-one

C30H35N3O5 — CID 22126892

About 5-[2-[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]-1,3-dihydrobenzimidazol-2-one

5-[2-[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]-1,3-dihydrobenzimidazol-2-one (PubChem CID 22126892) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is 5-[2-[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[2-[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]-1,3-dihydrobenzimidazol-2-one
• PubChem CID: 22126892
• Molecular Formula: C30H35N3O5
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.26
• IUPAC Name: 5-[2-[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]-1,3-dihydrobenzimidazol-2-one
• SMILES: O=c1[nH]c2ccc(OCCOC3CNCCC3c3ccc(OCCCOCc4ccccc4)cc3)cc2[nH]1
• InChI: InChI=1S/C30H35N3O5/c34-30-32-27-12-11-25(19-28(27)33-30)37-17-18-38-29-20-31-14-13-26(29)23-7-9-24(10-8-23)36-16-4-15-35-21-22-5-2-1-3-6-22/h1-3,5-12,19,26,29,31H,4,13-18,20-21H2,(H2,32,33,34)
• InChIKey: MUPMZPZEFSBLBR-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 97.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]-1,3-dihydrobenzimidazol-2-one?

The IUPAC name of 5-[2-[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]-1,3-dihydrobenzimidazol-2-one (CID 22126892) is 5-[2-[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]-1,3-dihydrobenzimidazol-2-one.

What is the SMILES notation for 5-[2-[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]-1,3-dihydrobenzimidazol-2-one?

The canonical SMILES for 5-[2-[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(OCCOC3CNCCC3c3ccc(OCCCOCc4ccccc4)cc3)cc2[nH]1.

What is the InChIKey of 5-[2-[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]-1,3-dihydrobenzimidazol-2-one?

The InChIKey is MUPMZPZEFSBLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5/c34-30-32-27-12-11-25(19-28(27)33-30)37-17-18-38-29-20-31-14-13-26(29)23-7-9-24(10-8-23)36-16-4-15-35-21-22-5-2-1-3-6-22/h1-3,5-12,19,26,29,31H,4,13-18,20-21H2,(H2,32,33,34).

What are the key properties of 5-[2-[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]-1,3-dihydrobenzimidazol-2-one?

5-[2-[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 517.63 g/mol, XLogP of 4.38, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 22126892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).