2-[[[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]amino]methyl]-3,3-dimethylbutanal

C28H44N2O2 — CID 123919846

About 2-[[[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]amino]methyl]-3,3-dimethylbutanal

2-[[[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]amino]methyl]-3,3-dimethylbutanal (PubChem CID 123919846) has the molecular formula C28H44N2O2 and a molecular weight of 440.67 g/mol. Its IUPAC name is 2-[[[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]amino]methyl]-3,3-dimethylbutanal.

Molecular Properties

• Compound Name: 2-[[[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]amino]methyl]-3,3-dimethylbutanal
• PubChem CID: 123919846
• Molecular Formula: C28H44N2O2
• Molecular Weight: 440.67 g/mol
• Exact Mass: 440.34
• IUPAC Name: 2-[[[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]amino]methyl]-3,3-dimethylbutanal
• SMILES: CC(C)(C)C(C=O)CNC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1
• InChI: InChI=1S/C28H44N2O2/c1-28(2,3)23(20-31)19-29-24-9-7-21(8-10-24)11-15-30-16-12-22(13-17-30)25-5-4-6-27-26(25)14-18-32-27/h4-6,20-24,29H,7-19H2,1-3H3
• InChIKey: QKDBNGHEMFSAQY-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.67
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]amino]methyl]-3,3-dimethylbutanal?

The IUPAC name of 2-[[[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]amino]methyl]-3,3-dimethylbutanal (CID 123919846) is 2-[[[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]amino]methyl]-3,3-dimethylbutanal.

What is the SMILES notation for 2-[[[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]amino]methyl]-3,3-dimethylbutanal?

The canonical SMILES for 2-[[[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]amino]methyl]-3,3-dimethylbutanal is CC(C)(C)C(C=O)CNC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1.

What is the InChIKey of 2-[[[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]amino]methyl]-3,3-dimethylbutanal?

The InChIKey is QKDBNGHEMFSAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O2/c1-28(2,3)23(20-31)19-29-24-9-7-21(8-10-24)11-15-30-16-12-22(13-17-30)25-5-4-6-27-26(25)14-18-32-27/h4-6,20-24,29H,7-19H2,1-3H3.

What are the key properties of 2-[[[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]amino]methyl]-3,3-dimethylbutanal?

2-[[[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]amino]methyl]-3,3-dimethylbutanal has a molecular weight of 440.67 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]amino]methyl]-3,3-dimethylbutanal is sourced from PubChem (CID 123919846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).