2-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]-4-chlorophenol

C27H30ClNO2 — CID 44529529

IUPAC2-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1CN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30ClNO2/c28-25-11-12-26(30)24(19-25)20-29-16-13-21(14-17-29)15-18-31-27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,19,21,27,30H,13-18,20H2
InChIKeyGKQZNXSYVFTMHJ-UHFFFAOYSA-N
MW436.00 g/mol
LogP6.45
Rot. Bonds8

About 2-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]-4-chlorophenol

2-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]-4-chlorophenol (PubChem CID 44529529) has the molecular formula C27H30ClNO2 and a molecular weight of 436.00 g/mol. Its IUPAC name is 2-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]-4-chlorophenol
PubChem CID44529529
Molecular FormulaC27H30ClNO2
Molecular Weight436.00 g/mol
Exact Mass435.20
IUPAC Name2-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1CN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30ClNO2/c28-25-11-12-26(30)24(19-25)20-29-16-13-21(14-17-29)15-18-31-27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,19,21,27,30H,13-18,20H2
InChIKeyGKQZNXSYVFTMHJ-UHFFFAOYSA-N
XLogP6.45
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.00
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]-4-chlorophenol?
The IUPAC name of 2-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]-4-chlorophenol (CID 44529529) is 2-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]-4-chlorophenol.
What is the SMILES notation for 2-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]-4-chlorophenol?
The canonical SMILES for 2-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]-4-chlorophenol is Oc1ccc(Cl)cc1CN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]-4-chlorophenol?
The InChIKey is GKQZNXSYVFTMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO2/c28-25-11-12-26(30)24(19-25)20-29-16-13-21(14-17-29)15-18-31-27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,19,21,27,30H,13-18,20H2.
What are the key properties of 2-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]-4-chlorophenol?
2-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]-4-chlorophenol has a molecular weight of 436.00 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]-4-chlorophenol is sourced from PubChem (CID 44529529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).