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

C29H33NO3 — CID 11144726

IUPACmethyl 4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H33NO3/c1-32-29(31)27-14-12-24(13-15-27)22-30-19-16-23(17-20-30)18-21-33-28(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-15,23,28H,16-22H2,1H3
InChIKeyZNYMHPBIOCZAJN-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.88
Rot. Bonds9

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

methyl 4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]benzoate (PubChem CID 11144726) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is methyl 4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]benzoate
PubChem CID11144726
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Namemethyl 4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H33NO3/c1-32-29(31)27-14-12-24(13-15-27)22-30-19-16-23(17-20-30)18-21-33-28(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-15,23,28H,16-22H2,1H3
InChIKeyZNYMHPBIOCZAJN-UHFFFAOYSA-N
XLogP5.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]benzoate (CID 11144726) is methyl 4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]benzoate?
The InChIKey is ZNYMHPBIOCZAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO3/c1-32-29(31)27-14-12-24(13-15-27)22-30-19-16-23(17-20-30)18-21-33-28(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-15,23,28H,16-22H2,1H3.
What are the key properties of methyl 4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]benzoate?
methyl 4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]benzoate has a molecular weight of 443.59 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 11144726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).