2-[2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]-2-phenylethanol

C30H34ClN3O3 — CID 44532674

IUPAC2-[2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]-2-phenylethanol
SMILESOCC(c1ccccc1)n1c(COc2ccc(Cl)cc2)nc2c(OCCCN3CCCCC3)cccc21
InChIInChI=1S/C30H34ClN3O3/c31-24-13-15-25(16-14-24)37-22-29-32-30-26(34(29)27(21-35)23-9-3-1-4-10-23)11-7-12-28(30)36-20-8-19-33-17-5-2-6-18-33/h1,3-4,7,9-16,27,35H,2,5-6,8,17-22H2
InChIKeyQGNUHSXLFMVOCI-UHFFFAOYSA-N
MW520.07 g/mol
LogP6.11
Rot. Bonds11

About 2-[2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]-2-phenylethanol

2-[2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]-2-phenylethanol (PubChem CID 44532674) has the molecular formula C30H34ClN3O3 and a molecular weight of 520.07 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]-2-phenylethanol.

Molecular Properties

Compound Name2-[2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]-2-phenylethanol
PubChem CID44532674
Molecular FormulaC30H34ClN3O3
Molecular Weight520.07 g/mol
Exact Mass519.23
IUPAC Name2-[2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]-2-phenylethanol
SMILESOCC(c1ccccc1)n1c(COc2ccc(Cl)cc2)nc2c(OCCCN3CCCCC3)cccc21
InChIInChI=1S/C30H34ClN3O3/c31-24-13-15-25(16-14-24)37-22-29-32-30-26(34(29)27(21-35)23-9-3-1-4-10-23)11-7-12-28(30)36-20-8-19-33-17-5-2-6-18-33/h1,3-4,7,9-16,27,35H,2,5-6,8,17-22H2
InChIKeyQGNUHSXLFMVOCI-UHFFFAOYSA-N
XLogP6.11
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.07
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]-2-phenylethanol?
The IUPAC name of 2-[2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]-2-phenylethanol (CID 44532674) is 2-[2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]-2-phenylethanol.
What is the SMILES notation for 2-[2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]-2-phenylethanol?
The canonical SMILES for 2-[2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]-2-phenylethanol is OCC(c1ccccc1)n1c(COc2ccc(Cl)cc2)nc2c(OCCCN3CCCCC3)cccc21.
What is the InChIKey of 2-[2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]-2-phenylethanol?
The InChIKey is QGNUHSXLFMVOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O3/c31-24-13-15-25(16-14-24)37-22-29-32-30-26(34(29)27(21-35)23-9-3-1-4-10-23)11-7-12-28(30)36-20-8-19-33-17-5-2-6-18-33/h1,3-4,7,9-16,27,35H,2,5-6,8,17-22H2.
What are the key properties of 2-[2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]-2-phenylethanol?
2-[2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]-2-phenylethanol has a molecular weight of 520.07 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]-2-phenylethanol is sourced from PubChem (CID 44532674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).