4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzamide

C22H26N2O2 — CID 146045320

IUPAC4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)cc1
InChIInChI=1S/C22H26N2O2/c23-21(26)18-8-6-17(7-9-18)14-24-19-10-11-20(24)22(13-19,15-25)12-16-4-2-1-3-5-16/h1-9,19-20,25H,10-15H2,(H2,23,26)/t19-,20+,22-/m0/s1
InChIKeyHQPNCMJWFKHCLZ-VWPQPMDRSA-N
MW350.46 g/mol
LogP2.74
Rot. Bonds6

About 4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzamide

4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzamide (PubChem CID 146045320) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzamide
PubChem CID146045320
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)cc1
InChIInChI=1S/C22H26N2O2/c23-21(26)18-8-6-17(7-9-18)14-24-19-10-11-20(24)22(13-19,15-25)12-16-4-2-1-3-5-16/h1-9,19-20,25H,10-15H2,(H2,23,26)/t19-,20+,22-/m0/s1
InChIKeyHQPNCMJWFKHCLZ-VWPQPMDRSA-N
XLogP2.74
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzamide?
The IUPAC name of 4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzamide (CID 146045320) is 4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzamide.
What is the SMILES notation for 4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzamide?
The canonical SMILES for 4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzamide is NC(=O)c1ccc(CN2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)cc1.
What is the InChIKey of 4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzamide?
The InChIKey is HQPNCMJWFKHCLZ-VWPQPMDRSA-N. The full InChI is InChI=1S/C22H26N2O2/c23-21(26)18-8-6-17(7-9-18)14-24-19-10-11-20(24)22(13-19,15-25)12-16-4-2-1-3-5-16/h1-9,19-20,25H,10-15H2,(H2,23,26)/t19-,20+,22-/m0/s1.
What are the key properties of 4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzamide?
4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzamide has a molecular weight of 350.46 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzamide is sourced from PubChem (CID 146045320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).