(2S)-1-[benzyl(methyl)amino]-3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol

C24H32N4O2 — CID 42474878

About (2S)-1-[benzyl(methyl)amino]-3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol

(2S)-1-[benzyl(methyl)amino]-3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol (PubChem CID 42474878) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is (2S)-1-[benzyl(methyl)amino]-3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[benzyl(methyl)amino]-3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol
• PubChem CID: 42474878
• Molecular Formula: C24H32N4O2
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.25
• IUPAC Name: (2S)-1-[benzyl(methyl)amino]-3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol
• SMILES: CCn1cc(CNCc2ccc(OC[C@@H](O)CN(C)Cc3ccccc3)cc2)cn1
• InChI: InChI=1S/C24H32N4O2/c1-3-28-17-22(15-26-28)14-25-13-20-9-11-24(12-10-20)30-19-23(29)18-27(2)16-21-7-5-4-6-8-21/h4-12,15,17,23,25,29H,3,13-14,16,18-19H2,1-2H3/t23-/m0/s1
• InChIKey: VMBBAXPOLHGQDV-QHCPKHFHSA-N
• XLogP: 3.06
• TPSA: 62.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl(methyl)amino]-3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol?

The IUPAC name of (2S)-1-[benzyl(methyl)amino]-3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol (CID 42474878) is (2S)-1-[benzyl(methyl)amino]-3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol.

What is the SMILES notation for (2S)-1-[benzyl(methyl)amino]-3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol?

The canonical SMILES for (2S)-1-[benzyl(methyl)amino]-3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol is CCn1cc(CNCc2ccc(OC[C@@H](O)CN(C)Cc3ccccc3)cc2)cn1.

What is the InChIKey of (2S)-1-[benzyl(methyl)amino]-3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol?

The InChIKey is VMBBAXPOLHGQDV-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-3-28-17-22(15-26-28)14-25-13-20-9-11-24(12-10-20)30-19-23(29)18-27(2)16-21-7-5-4-6-8-21/h4-12,15,17,23,25,29H,3,13-14,16,18-19H2,1-2H3/t23-/m0/s1.

What are the key properties of (2S)-1-[benzyl(methyl)amino]-3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol?

(2S)-1-[benzyl(methyl)amino]-3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol has a molecular weight of 408.55 g/mol, XLogP of 3.06, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[benzyl(methyl)amino]-3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 42474878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).