4-[[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline

C26H38N2O2 — CID 7069325

About 4-[[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline

4-[[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline (PubChem CID 7069325) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is 4-[[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
• PubChem CID: 7069325
• Molecular Formula: C26H38N2O2
• Molecular Weight: 410.60 g/mol
• Exact Mass: 410.29
• IUPAC Name: 4-[[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
• SMILES: COc1ccccc1[C@@H](CCNCc1ccc(N(C)C)cc1)[C@H]1CCOC(C)(C)C1
• InChI: InChI=1S/C26H38N2O2/c1-26(2)18-21(15-17-30-26)23(24-8-6-7-9-25(24)29-5)14-16-27-19-20-10-12-22(13-11-20)28(3)4/h6-13,21,23,27H,14-19H2,1-5H3/t21-,23-/m0/s1
• InChIKey: UQIXJXNXIKMAAG-GMAHTHKFSA-N
• XLogP: 5.23
• TPSA: 33.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.60
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline?

The IUPAC name of 4-[[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline (CID 7069325) is 4-[[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline?

The canonical SMILES for 4-[[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline is COc1ccccc1[C@@H](CCNCc1ccc(N(C)C)cc1)[C@H]1CCOC(C)(C)C1.

What is the InChIKey of 4-[[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline?

The InChIKey is UQIXJXNXIKMAAG-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H38N2O2/c1-26(2)18-21(15-17-30-26)23(24-8-6-7-9-25(24)29-5)14-16-27-19-20-10-12-22(13-11-20)28(3)4/h6-13,21,23,27H,14-19H2,1-5H3/t21-,23-/m0/s1.

What are the key properties of 4-[[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline?

4-[[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline has a molecular weight of 410.60 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 7069325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).