3-[2-(3-benzhydryloxypiperidin-1-yl)ethyl]aniline

C26H30N2O — CID 57212149

IUPAC3-[2-(3-benzhydryloxypiperidin-1-yl)ethyl]aniline
SMILESNc1cccc(CCN2CCCC(OC(c3ccccc3)c3ccccc3)C2)c1
InChIInChI=1S/C26H30N2O/c27-24-14-7-9-21(19-24)16-18-28-17-8-15-25(20-28)29-26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-7,9-14,19,25-26H,8,15-18,20,27H2
InChIKeyWOBCBWCRCUGCID-UHFFFAOYSA-N
MW386.54 g/mol
LogP5.08
Rot. Bonds7

About 3-[2-(3-benzhydryloxypiperidin-1-yl)ethyl]aniline

3-[2-(3-benzhydryloxypiperidin-1-yl)ethyl]aniline (PubChem CID 57212149) has the molecular formula C26H30N2O and a molecular weight of 386.54 g/mol. Its IUPAC name is 3-[2-(3-benzhydryloxypiperidin-1-yl)ethyl]aniline.

Molecular Properties

Compound Name3-[2-(3-benzhydryloxypiperidin-1-yl)ethyl]aniline
PubChem CID57212149
Molecular FormulaC26H30N2O
Molecular Weight386.54 g/mol
Exact Mass386.24
IUPAC Name3-[2-(3-benzhydryloxypiperidin-1-yl)ethyl]aniline
SMILESNc1cccc(CCN2CCCC(OC(c3ccccc3)c3ccccc3)C2)c1
InChIInChI=1S/C26H30N2O/c27-24-14-7-9-21(19-24)16-18-28-17-8-15-25(20-28)29-26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-7,9-14,19,25-26H,8,15-18,20,27H2
InChIKeyWOBCBWCRCUGCID-UHFFFAOYSA-N
XLogP5.08
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-benzhydryloxypiperidin-1-yl)ethyl]aniline?
The IUPAC name of 3-[2-(3-benzhydryloxypiperidin-1-yl)ethyl]aniline (CID 57212149) is 3-[2-(3-benzhydryloxypiperidin-1-yl)ethyl]aniline.
What is the SMILES notation for 3-[2-(3-benzhydryloxypiperidin-1-yl)ethyl]aniline?
The canonical SMILES for 3-[2-(3-benzhydryloxypiperidin-1-yl)ethyl]aniline is Nc1cccc(CCN2CCCC(OC(c3ccccc3)c3ccccc3)C2)c1.
What is the InChIKey of 3-[2-(3-benzhydryloxypiperidin-1-yl)ethyl]aniline?
The InChIKey is WOBCBWCRCUGCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O/c27-24-14-7-9-21(19-24)16-18-28-17-8-15-25(20-28)29-26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-7,9-14,19,25-26H,8,15-18,20,27H2.
What are the key properties of 3-[2-(3-benzhydryloxypiperidin-1-yl)ethyl]aniline?
3-[2-(3-benzhydryloxypiperidin-1-yl)ethyl]aniline has a molecular weight of 386.54 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-benzhydryloxypiperidin-1-yl)ethyl]aniline is sourced from PubChem (CID 57212149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).