2-benzhydryloxy-N-[[1-(3-phenylpropyl)piperidin-3-yl]methyl]ethanamine

C30H38N2O — CID 10411109

IUPAC2-benzhydryloxy-N-[[1-(3-phenylpropyl)piperidin-3-yl]methyl]ethanamine
SMILESc1ccc(CCCN2CCCC(CNCCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C30H38N2O/c1-4-12-26(13-5-1)14-10-21-32-22-11-15-27(25-32)24-31-20-23-33-30(28-16-6-2-7-17-28)29-18-8-3-9-19-29/h1-9,12-13,16-19,27,30-31H,10-11,14-15,20-25H2
InChIKeyIQRFNUMAKGJEQR-UHFFFAOYSA-N
MW442.65 g/mol
LogP5.73
Rot. Bonds12

About 2-benzhydryloxy-N-[[1-(3-phenylpropyl)piperidin-3-yl]methyl]ethanamine

2-benzhydryloxy-N-[[1-(3-phenylpropyl)piperidin-3-yl]methyl]ethanamine (PubChem CID 10411109) has the molecular formula C30H38N2O and a molecular weight of 442.65 g/mol. Its IUPAC name is 2-benzhydryloxy-N-[[1-(3-phenylpropyl)piperidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-benzhydryloxy-N-[[1-(3-phenylpropyl)piperidin-3-yl]methyl]ethanamine
PubChem CID10411109
Molecular FormulaC30H38N2O
Molecular Weight442.65 g/mol
Exact Mass442.30
IUPAC Name2-benzhydryloxy-N-[[1-(3-phenylpropyl)piperidin-3-yl]methyl]ethanamine
SMILESc1ccc(CCCN2CCCC(CNCCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C30H38N2O/c1-4-12-26(13-5-1)14-10-21-32-22-11-15-27(25-32)24-31-20-23-33-30(28-16-6-2-7-17-28)29-18-8-3-9-19-29/h1-9,12-13,16-19,27,30-31H,10-11,14-15,20-25H2
InChIKeyIQRFNUMAKGJEQR-UHFFFAOYSA-N
XLogP5.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-benzhydryloxy-N-[[1-(3-phenylpropyl)piperidin-3-yl]methyl]ethanamine?
The IUPAC name of 2-benzhydryloxy-N-[[1-(3-phenylpropyl)piperidin-3-yl]methyl]ethanamine (CID 10411109) is 2-benzhydryloxy-N-[[1-(3-phenylpropyl)piperidin-3-yl]methyl]ethanamine.
What is the SMILES notation for 2-benzhydryloxy-N-[[1-(3-phenylpropyl)piperidin-3-yl]methyl]ethanamine?
The canonical SMILES for 2-benzhydryloxy-N-[[1-(3-phenylpropyl)piperidin-3-yl]methyl]ethanamine is c1ccc(CCCN2CCCC(CNCCOC(c3ccccc3)c3ccccc3)C2)cc1.
What is the InChIKey of 2-benzhydryloxy-N-[[1-(3-phenylpropyl)piperidin-3-yl]methyl]ethanamine?
The InChIKey is IQRFNUMAKGJEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O/c1-4-12-26(13-5-1)14-10-21-32-22-11-15-27(25-32)24-31-20-23-33-30(28-16-6-2-7-17-28)29-18-8-3-9-19-29/h1-9,12-13,16-19,27,30-31H,10-11,14-15,20-25H2.
What are the key properties of 2-benzhydryloxy-N-[[1-(3-phenylpropyl)piperidin-3-yl]methyl]ethanamine?
2-benzhydryloxy-N-[[1-(3-phenylpropyl)piperidin-3-yl]methyl]ethanamine has a molecular weight of 442.65 g/mol, XLogP of 5.73, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryloxy-N-[[1-(3-phenylpropyl)piperidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 10411109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).