(E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]but-2-en-1-amine

C25H38N2O — CID 42288499

About (E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]but-2-en-1-amine

(E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]but-2-en-1-amine (PubChem CID 42288499) has the molecular formula C25H38N2O and a molecular weight of 382.59 g/mol. Its IUPAC name is (E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]but-2-en-1-amine.

Molecular Properties

• Compound Name: (E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]but-2-en-1-amine
• PubChem CID: 42288499
• Molecular Formula: C25H38N2O
• Molecular Weight: 382.59 g/mol
• Exact Mass: 382.30
• IUPAC Name: (E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]but-2-en-1-amine
• SMILES: C/C=C(\C)CN(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1
• InChI: InChI=1S/C25H38N2O/c1-3-20(2)17-26(19-25-9-6-14-28-25)18-21-10-12-27(13-11-21)24-15-22-7-4-5-8-23(22)16-24/h3-5,7-8,21,24-25H,6,9-19H2,1-2H3/b20-3+/t25-/m0/s1
• InChIKey: JIMSUIGMIDNZQY-ORTAHOAGSA-N
• XLogP: 4.31
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.59
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]but-2-en-1-amine?

The IUPAC name of (E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]but-2-en-1-amine (CID 42288499) is (E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]but-2-en-1-amine.

What is the SMILES notation for (E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]but-2-en-1-amine?

The canonical SMILES for (E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]but-2-en-1-amine is C/C=C(\C)CN(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1.

What is the InChIKey of (E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]but-2-en-1-amine?

The InChIKey is JIMSUIGMIDNZQY-ORTAHOAGSA-N. The full InChI is InChI=1S/C25H38N2O/c1-3-20(2)17-26(19-25-9-6-14-28-25)18-21-10-12-27(13-11-21)24-15-22-7-4-5-8-23(22)16-24/h3-5,7-8,21,24-25H,6,9-19H2,1-2H3/b20-3+/t25-/m0/s1.

What are the key properties of (E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]but-2-en-1-amine?

(E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]but-2-en-1-amine has a molecular weight of 382.59 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]but-2-en-1-amine is sourced from PubChem (CID 42288499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).