(2S)-1-[2-methoxy-5-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

C₂₂H₃₆N₄O₃ — CID 42513918

About (2S)-1-[2-methoxy-5-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

(2S)-1-[2-methoxy-5-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (PubChem CID 42513918) has the molecular formula C₂₂H₃₆N₄O₃ and a molecular weight of 404.56 g/mol. Its IUPAC name is (2S)-1-[2-methoxy-5-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[2-methoxy-5-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• PubChem CID: 42513918
• Molecular Formula: C₂₂H₃₆N₄O₃
• Molecular Weight: 404.56 g/mol
• Exact Mass: 404.28
• IUPAC Name: (2S)-1-[2-methoxy-5-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• SMILES: COc1ccc(CNCCCn2ccnc2C)cc1OC[C@@H](O)CN(C)C(C)C
• InChI: InChI=1S/C22H36N4O3/c1-17(2)25(4)15-20(27)16-29-22-13-19(7-8-21(22)28-5)14-23-9-6-11-26-12-10-24-18(26)3/h7-8,10,12-13,17,20,23,27H,6,9,11,14-16H2,1-5H3/t20-/m0/s1
• InChIKey: OVFHIJHPDXVYPV-FQEVSTJZSA-N
• XLogP: 2.46
• TPSA: 71.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.56
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[2-methoxy-5-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (CID 42513918) is (2S)-1-[2-methoxy-5-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.

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

The canonical SMILES for (2S)-1-[2-methoxy-5-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is COc1ccc(CNCCCn2ccnc2C)cc1OC[C@@H](O)CN(C)C(C)C.

What is the InChIKey of (2S)-1-[2-methoxy-5-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?

The InChIKey is OVFHIJHPDXVYPV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-17(2)25(4)15-20(27)16-29-22-13-19(7-8-21(22)28-5)14-23-9-6-11-26-12-10-24-18(26)3/h7-8,10,12-13,17,20,23,27H,6,9,11,14-16H2,1-5H3/t20-/m0/s1.

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

(2S)-1-[2-methoxy-5-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol has a molecular weight of 404.56 g/mol, XLogP of 2.46, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-methoxy-5-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is sourced from PubChem (CID 42513918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 42513918 — identifiers, structure, computed properties (public domain)

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