4-(2-benzhydryloxyethyl)-1-[(4-prop-1-ynylphenyl)methyl]piperidine

C30H33NO — CID 11122727

IUPAC4-(2-benzhydryloxyethyl)-1-[(4-prop-1-ynylphenyl)methyl]piperidine
SMILESCC#Cc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H33NO/c1-2-9-25-14-16-27(17-15-25)24-31-21-18-26(19-22-31)20-23-32-30(28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-17,26,30H,18-24H2,1H3
InChIKeyAIFHDJKXLWJZQA-UHFFFAOYSA-N
MW423.60 g/mol
LogP6.47
Rot. Bonds8

About 4-(2-benzhydryloxyethyl)-1-[(4-prop-1-ynylphenyl)methyl]piperidine

4-(2-benzhydryloxyethyl)-1-[(4-prop-1-ynylphenyl)methyl]piperidine (PubChem CID 11122727) has the molecular formula C30H33NO and a molecular weight of 423.60 g/mol. Its IUPAC name is 4-(2-benzhydryloxyethyl)-1-[(4-prop-1-ynylphenyl)methyl]piperidine.

Molecular Properties

Compound Name4-(2-benzhydryloxyethyl)-1-[(4-prop-1-ynylphenyl)methyl]piperidine
PubChem CID11122727
Molecular FormulaC30H33NO
Molecular Weight423.60 g/mol
Exact Mass423.26
IUPAC Name4-(2-benzhydryloxyethyl)-1-[(4-prop-1-ynylphenyl)methyl]piperidine
SMILESCC#Cc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H33NO/c1-2-9-25-14-16-27(17-15-25)24-31-21-18-26(19-22-31)20-23-32-30(28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-17,26,30H,18-24H2,1H3
InChIKeyAIFHDJKXLWJZQA-UHFFFAOYSA-N
XLogP6.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-benzhydryloxyethyl)-1-[(4-prop-1-ynylphenyl)methyl]piperidine?
The IUPAC name of 4-(2-benzhydryloxyethyl)-1-[(4-prop-1-ynylphenyl)methyl]piperidine (CID 11122727) is 4-(2-benzhydryloxyethyl)-1-[(4-prop-1-ynylphenyl)methyl]piperidine.
What is the SMILES notation for 4-(2-benzhydryloxyethyl)-1-[(4-prop-1-ynylphenyl)methyl]piperidine?
The canonical SMILES for 4-(2-benzhydryloxyethyl)-1-[(4-prop-1-ynylphenyl)methyl]piperidine is CC#Cc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-(2-benzhydryloxyethyl)-1-[(4-prop-1-ynylphenyl)methyl]piperidine?
The InChIKey is AIFHDJKXLWJZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO/c1-2-9-25-14-16-27(17-15-25)24-31-21-18-26(19-22-31)20-23-32-30(28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-17,26,30H,18-24H2,1H3.
What are the key properties of 4-(2-benzhydryloxyethyl)-1-[(4-prop-1-ynylphenyl)methyl]piperidine?
4-(2-benzhydryloxyethyl)-1-[(4-prop-1-ynylphenyl)methyl]piperidine has a molecular weight of 423.60 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzhydryloxyethyl)-1-[(4-prop-1-ynylphenyl)methyl]piperidine is sourced from PubChem (CID 11122727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).