[1-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate

C25H31N3O5 — CID 68525571

About [1-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate

[1-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate (PubChem CID 68525571) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is [1-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate
• PubChem CID: 68525571
• Molecular Formula: C25H31N3O5
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.23
• IUPAC Name: [1-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate
• SMILES: COc1ccc(CN2CCC(n3c(C)nc4cc(OC(=O)O)ccc43)CC2)cc1OC(C)C
• InChI: InChI=1S/C25H31N3O5/c1-16(2)32-24-13-18(5-8-23(24)31-4)15-27-11-9-19(10-12-27)28-17(3)26-21-14-20(33-25(29)30)6-7-22(21)28/h5-8,13-14,16,19H,9-12,15H2,1-4H3,(H,29,30)
• InChIKey: VOULFEPBEZCUJC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 86.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate?

The IUPAC name of [1-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate (CID 68525571) is [1-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate.

What is the SMILES notation for [1-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate?

The canonical SMILES for [1-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate is COc1ccc(CN2CCC(n3c(C)nc4cc(OC(=O)O)ccc43)CC2)cc1OC(C)C.

What is the InChIKey of [1-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate?

The InChIKey is VOULFEPBEZCUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-16(2)32-24-13-18(5-8-23(24)31-4)15-27-11-9-19(10-12-27)28-17(3)26-21-14-20(33-25(29)30)6-7-22(21)28/h5-8,13-14,16,19H,9-12,15H2,1-4H3,(H,29,30).

What are the key properties of [1-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate?

[1-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate has a molecular weight of 453.54 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 68525571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).