3-[furan-2-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]propanenitrile

C21H26N2O3 — CID 7042052

About 3-[furan-2-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]propanenitrile

3-[furan-2-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]propanenitrile (PubChem CID 7042052) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-[furan-2-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]propanenitrile.

Molecular Properties

• Compound Name: 3-[furan-2-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]propanenitrile
• PubChem CID: 7042052
• Molecular Formula: C21H26N2O3
• Molecular Weight: 354.45 g/mol
• Exact Mass: 354.19
• IUPAC Name: 3-[furan-2-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]propanenitrile
• SMILES: N#CCCN(Cc1ccco1)C[C@H](O)CO[C@H]1CCCc2ccccc21
• InChI: InChI=1S/C21H26N2O3/c22-11-5-12-23(15-19-8-4-13-25-19)14-18(24)16-26-21-10-3-7-17-6-1-2-9-20(17)21/h1-2,4,6,8-9,13,18,21,24H,3,5,7,10,12,14-16H2/t18-,21-/m0/s1
• InChIKey: FZJZRABWKIDSBU-RXVVDRJESA-N
• XLogP: 3.45
• TPSA: 69.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.45
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[furan-2-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]propanenitrile?

The IUPAC name of 3-[furan-2-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]propanenitrile (CID 7042052) is 3-[furan-2-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]propanenitrile.

What is the SMILES notation for 3-[furan-2-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]propanenitrile?

The canonical SMILES for 3-[furan-2-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]propanenitrile is N#CCCN(Cc1ccco1)C[C@H](O)CO[C@H]1CCCc2ccccc21.

What is the InChIKey of 3-[furan-2-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]propanenitrile?

The InChIKey is FZJZRABWKIDSBU-RXVVDRJESA-N. The full InChI is InChI=1S/C21H26N2O3/c22-11-5-12-23(15-19-8-4-13-25-19)14-18(24)16-26-21-10-3-7-17-6-1-2-9-20(17)21/h1-2,4,6,8-9,13,18,21,24H,3,5,7,10,12,14-16H2/t18-,21-/m0/s1.

What are the key properties of 3-[furan-2-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]propanenitrile?

3-[furan-2-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]propanenitrile has a molecular weight of 354.45 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[furan-2-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]propanenitrile is sourced from PubChem (CID 7042052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).