4-benzyl-1-[2-[4-(1-methylbenzimidazol-2-yl)oxyphenoxy]ethyl]piperidin-4-ol

C28H31N3O3 — CID 90882428

IUPAC4-benzyl-1-[2-[4-(1-methylbenzimidazol-2-yl)oxyphenoxy]ethyl]piperidin-4-ol
SMILESCn1c(Oc2ccc(OCCN3CCC(O)(Cc4ccccc4)CC3)cc2)nc2ccccc21
InChIInChI=1S/C28H31N3O3/c1-30-26-10-6-5-9-25(26)29-27(30)34-24-13-11-23(12-14-24)33-20-19-31-17-15-28(32,16-18-31)21-22-7-3-2-4-8-22/h2-14,32H,15-21H2,1H3
InChIKeyZRAUSDMWFRFZRD-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.81
Rot. Bonds8

About 4-benzyl-1-[2-[4-(1-methylbenzimidazol-2-yl)oxyphenoxy]ethyl]piperidin-4-ol

4-benzyl-1-[2-[4-(1-methylbenzimidazol-2-yl)oxyphenoxy]ethyl]piperidin-4-ol (PubChem CID 90882428) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 4-benzyl-1-[2-[4-(1-methylbenzimidazol-2-yl)oxyphenoxy]ethyl]piperidin-4-ol.

Molecular Properties

Compound Name4-benzyl-1-[2-[4-(1-methylbenzimidazol-2-yl)oxyphenoxy]ethyl]piperidin-4-ol
PubChem CID90882428
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name4-benzyl-1-[2-[4-(1-methylbenzimidazol-2-yl)oxyphenoxy]ethyl]piperidin-4-ol
SMILESCn1c(Oc2ccc(OCCN3CCC(O)(Cc4ccccc4)CC3)cc2)nc2ccccc21
InChIInChI=1S/C28H31N3O3/c1-30-26-10-6-5-9-25(26)29-27(30)34-24-13-11-23(12-14-24)33-20-19-31-17-15-28(32,16-18-31)21-22-7-3-2-4-8-22/h2-14,32H,15-21H2,1H3
InChIKeyZRAUSDMWFRFZRD-UHFFFAOYSA-N
XLogP4.81
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[2-[4-(1-methylbenzimidazol-2-yl)oxyphenoxy]ethyl]piperidin-4-ol?
The IUPAC name of 4-benzyl-1-[2-[4-(1-methylbenzimidazol-2-yl)oxyphenoxy]ethyl]piperidin-4-ol (CID 90882428) is 4-benzyl-1-[2-[4-(1-methylbenzimidazol-2-yl)oxyphenoxy]ethyl]piperidin-4-ol.
What is the SMILES notation for 4-benzyl-1-[2-[4-(1-methylbenzimidazol-2-yl)oxyphenoxy]ethyl]piperidin-4-ol?
The canonical SMILES for 4-benzyl-1-[2-[4-(1-methylbenzimidazol-2-yl)oxyphenoxy]ethyl]piperidin-4-ol is Cn1c(Oc2ccc(OCCN3CCC(O)(Cc4ccccc4)CC3)cc2)nc2ccccc21.
What is the InChIKey of 4-benzyl-1-[2-[4-(1-methylbenzimidazol-2-yl)oxyphenoxy]ethyl]piperidin-4-ol?
The InChIKey is ZRAUSDMWFRFZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-30-26-10-6-5-9-25(26)29-27(30)34-24-13-11-23(12-14-24)33-20-19-31-17-15-28(32,16-18-31)21-22-7-3-2-4-8-22/h2-14,32H,15-21H2,1H3.
What are the key properties of 4-benzyl-1-[2-[4-(1-methylbenzimidazol-2-yl)oxyphenoxy]ethyl]piperidin-4-ol?
4-benzyl-1-[2-[4-(1-methylbenzimidazol-2-yl)oxyphenoxy]ethyl]piperidin-4-ol has a molecular weight of 457.57 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[2-[4-(1-methylbenzimidazol-2-yl)oxyphenoxy]ethyl]piperidin-4-ol is sourced from PubChem (CID 90882428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).