1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol;hydrochloride

C23H36ClN3O4 — CID 138959874

About 1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol;hydrochloride

1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol;hydrochloride (PubChem CID 138959874) has the molecular formula C23H36ClN3O4 and a molecular weight of 454.01 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol;hydrochloride.

Molecular Properties

• Compound Name: 1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol;hydrochloride
• PubChem CID: 138959874
• Molecular Formula: C23H36ClN3O4
• Molecular Weight: 454.01 g/mol
• Exact Mass: 453.24
• IUPAC Name: 1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol;hydrochloride
• SMILES: COc1ccc(OCC(O)CN2CCOC(Cn3cc(C)cn3)C2)c(C(C)(C)C)c1.Cl
• InChI: InChI=1S/C23H35N3O4.ClH/c1-17-11-24-26(12-17)15-20-14-25(8-9-29-20)13-18(27)16-30-22-7-6-19(28-5)10-21(22)23(2,3)4;/h6-7,10-12,18,20,27H,8-9,13-16H2,1-5H3;1H
• InChIKey: RLLNMUYGHBFMPK-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 68.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.01
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol;hydrochloride?

The IUPAC name of 1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol;hydrochloride (CID 138959874) is 1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol;hydrochloride.

What is the SMILES notation for 1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol;hydrochloride?

The canonical SMILES for 1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol;hydrochloride is COc1ccc(OCC(O)CN2CCOC(Cn3cc(C)cn3)C2)c(C(C)(C)C)c1.Cl.

What is the InChIKey of 1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol;hydrochloride?

The InChIKey is RLLNMUYGHBFMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4.ClH/c1-17-11-24-26(12-17)15-20-14-25(8-9-29-20)13-18(27)16-30-22-7-6-19(28-5)10-21(22)23(2,3)4;/h6-7,10-12,18,20,27H,8-9,13-16H2,1-5H3;1H.

What are the key properties of 1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol;hydrochloride?

1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol;hydrochloride has a molecular weight of 454.01 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol;hydrochloride is sourced from PubChem (CID 138959874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).