1-[2-methoxy-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol

C25H43N3O4 — CID 45199240

About 1-[2-methoxy-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol

1-[2-methoxy-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol (PubChem CID 45199240) has the molecular formula C25H43N3O4 and a molecular weight of 449.64 g/mol. Its IUPAC name is 1-[2-methoxy-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1-[2-methoxy-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• PubChem CID: 45199240
• Molecular Formula: C25H43N3O4
• Molecular Weight: 449.64 g/mol
• Exact Mass: 449.33
• IUPAC Name: 1-[2-methoxy-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• SMILES: COc1ccc(CN(C)CCC2CCOCC2)cc1OCC(O)CN1CCCN(C)CC1
• InChI: InChI=1S/C25H43N3O4/c1-26-10-4-11-28(14-13-26)19-23(29)20-32-25-17-22(5-6-24(25)30-3)18-27(2)12-7-21-8-15-31-16-9-21/h5-6,17,21,23,29H,4,7-16,18-20H2,1-3H3
• InChIKey: ZPBRPAVCXBTHIZ-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 57.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.64
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol?

The IUPAC name of 1-[2-methoxy-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol (CID 45199240) is 1-[2-methoxy-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol.

What is the SMILES notation for 1-[2-methoxy-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol?

The canonical SMILES for 1-[2-methoxy-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol is COc1ccc(CN(C)CCC2CCOCC2)cc1OCC(O)CN1CCCN(C)CC1.

What is the InChIKey of 1-[2-methoxy-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol?

The InChIKey is ZPBRPAVCXBTHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3O4/c1-26-10-4-11-28(14-13-26)19-23(29)20-32-25-17-22(5-6-24(25)30-3)18-27(2)12-7-21-8-15-31-16-9-21/h5-6,17,21,23,29H,4,7-16,18-20H2,1-3H3.

What are the key properties of 1-[2-methoxy-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol?

1-[2-methoxy-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol has a molecular weight of 449.64 g/mol, XLogP of 2.32, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methoxy-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol is sourced from PubChem (CID 45199240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).