N-[[1-(2-benzhydryloxyethyl)piperidin-3-yl]methyl]-3-phenylpropan-1-amine

C30H38N2O — CID 10813108

IUPACN-[[1-(2-benzhydryloxyethyl)piperidin-3-yl]methyl]-3-phenylpropan-1-amine
SMILESc1ccc(CCCNCC2CCCN(CCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C30H38N2O/c1-4-12-26(13-5-1)14-10-20-31-24-27-15-11-21-32(25-27)22-23-33-30(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
InChIKeyFDTFUBJUWHYSGU-UHFFFAOYSA-N
MW442.65 g/mol
LogP5.73
Rot. Bonds12

About N-[[1-(2-benzhydryloxyethyl)piperidin-3-yl]methyl]-3-phenylpropan-1-amine

N-[[1-(2-benzhydryloxyethyl)piperidin-3-yl]methyl]-3-phenylpropan-1-amine (PubChem CID 10813108) has the molecular formula C30H38N2O and a molecular weight of 442.65 g/mol. Its IUPAC name is N-[[1-(2-benzhydryloxyethyl)piperidin-3-yl]methyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-benzhydryloxyethyl)piperidin-3-yl]methyl]-3-phenylpropan-1-amine
PubChem CID10813108
Molecular FormulaC30H38N2O
Molecular Weight442.65 g/mol
Exact Mass442.30
IUPAC NameN-[[1-(2-benzhydryloxyethyl)piperidin-3-yl]methyl]-3-phenylpropan-1-amine
SMILESc1ccc(CCCNCC2CCCN(CCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C30H38N2O/c1-4-12-26(13-5-1)14-10-20-31-24-27-15-11-21-32(25-27)22-23-33-30(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
InChIKeyFDTFUBJUWHYSGU-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 N-[[1-(2-benzhydryloxyethyl)piperidin-3-yl]methyl]-3-phenylpropan-1-amine?
The IUPAC name of N-[[1-(2-benzhydryloxyethyl)piperidin-3-yl]methyl]-3-phenylpropan-1-amine (CID 10813108) is N-[[1-(2-benzhydryloxyethyl)piperidin-3-yl]methyl]-3-phenylpropan-1-amine.
What is the SMILES notation for N-[[1-(2-benzhydryloxyethyl)piperidin-3-yl]methyl]-3-phenylpropan-1-amine?
The canonical SMILES for N-[[1-(2-benzhydryloxyethyl)piperidin-3-yl]methyl]-3-phenylpropan-1-amine is c1ccc(CCCNCC2CCCN(CCOC(c3ccccc3)c3ccccc3)C2)cc1.
What is the InChIKey of N-[[1-(2-benzhydryloxyethyl)piperidin-3-yl]methyl]-3-phenylpropan-1-amine?
The InChIKey is FDTFUBJUWHYSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O/c1-4-12-26(13-5-1)14-10-20-31-24-27-15-11-21-32(25-27)22-23-33-30(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 N-[[1-(2-benzhydryloxyethyl)piperidin-3-yl]methyl]-3-phenylpropan-1-amine?
N-[[1-(2-benzhydryloxyethyl)piperidin-3-yl]methyl]-3-phenylpropan-1-amine 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 N-[[1-(2-benzhydryloxyethyl)piperidin-3-yl]methyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 10813108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).