(2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]propan-2-ol

C24H31N3O4 — CID 26400260

About (2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]propan-2-ol

(2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]propan-2-ol (PubChem CID 26400260) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is (2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]propan-2-ol
• PubChem CID: 26400260
• Molecular Formula: C24H31N3O4
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.23
• IUPAC Name: (2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]propan-2-ol
• SMILES: COc1ccc(CNCc2cc(C)no2)cc1OC[C@@H](O)CN(C)Cc1ccccc1
• InChI: InChI=1S/C24H31N3O4/c1-18-11-22(31-26-18)14-25-13-20-9-10-23(29-3)24(12-20)30-17-21(28)16-27(2)15-19-7-5-4-6-8-19/h4-12,21,25,28H,13-17H2,1-3H3/t21-/m0/s1
• InChIKey: QCCOLPLCUYMFCQ-NRFANRHFSA-N
• XLogP: 3.15
• TPSA: 79.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]propan-2-ol?

The IUPAC name of (2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]propan-2-ol (CID 26400260) is (2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]propan-2-ol.

What is the SMILES notation for (2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]propan-2-ol?

The canonical SMILES for (2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]propan-2-ol is COc1ccc(CNCc2cc(C)no2)cc1OC[C@@H](O)CN(C)Cc1ccccc1.

What is the InChIKey of (2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]propan-2-ol?

The InChIKey is QCCOLPLCUYMFCQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-18-11-22(31-26-18)14-25-13-20-9-10-23(29-3)24(12-20)30-17-21(28)16-27(2)15-19-7-5-4-6-8-19/h4-12,21,25,28H,13-17H2,1-3H3/t21-/m0/s1.

What are the key properties of (2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]propan-2-ol?

(2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]propan-2-ol has a molecular weight of 425.53 g/mol, XLogP of 3.15, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 26400260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).