(2R)-1-[cyclohexyl(methyl)amino]-3-[3-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol

C23H36N4O2 — CID 97280507

About (2R)-1-[cyclohexyl(methyl)amino]-3-[3-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol

(2R)-1-[cyclohexyl(methyl)amino]-3-[3-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol (PubChem CID 97280507) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is (2R)-1-[cyclohexyl(methyl)amino]-3-[3-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[cyclohexyl(methyl)amino]-3-[3-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol
• PubChem CID: 97280507
• Molecular Formula: C23H36N4O2
• Molecular Weight: 400.57 g/mol
• Exact Mass: 400.28
• IUPAC Name: (2R)-1-[cyclohexyl(methyl)amino]-3-[3-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol
• SMILES: Cc1[nH]ncc1CN(C)Cc1cccc(OC[C@H](O)CN(C)C2CCCCC2)c1
• InChI: InChI=1S/C23H36N4O2/c1-18-20(13-24-25-18)15-26(2)14-19-8-7-11-23(12-19)29-17-22(28)16-27(3)21-9-5-4-6-10-21/h7-8,11-13,21-22,28H,4-6,9-10,14-17H2,1-3H3,(H,24,25)/t22-/m1/s1
• InChIKey: YKELGZBZZMLRNF-JOCHJYFZSA-N
• XLogP: 3.35
• TPSA: 64.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.57
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[cyclohexyl(methyl)amino]-3-[3-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol?

The IUPAC name of (2R)-1-[cyclohexyl(methyl)amino]-3-[3-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol (CID 97280507) is (2R)-1-[cyclohexyl(methyl)amino]-3-[3-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol.

What is the SMILES notation for (2R)-1-[cyclohexyl(methyl)amino]-3-[3-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol?

The canonical SMILES for (2R)-1-[cyclohexyl(methyl)amino]-3-[3-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol is Cc1[nH]ncc1CN(C)Cc1cccc(OC[C@H](O)CN(C)C2CCCCC2)c1.

What is the InChIKey of (2R)-1-[cyclohexyl(methyl)amino]-3-[3-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol?

The InChIKey is YKELGZBZZMLRNF-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-18-20(13-24-25-18)15-26(2)14-19-8-7-11-23(12-19)29-17-22(28)16-27(3)21-9-5-4-6-10-21/h7-8,11-13,21-22,28H,4-6,9-10,14-17H2,1-3H3,(H,24,25)/t22-/m1/s1.

What are the key properties of (2R)-1-[cyclohexyl(methyl)amino]-3-[3-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol?

(2R)-1-[cyclohexyl(methyl)amino]-3-[3-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol has a molecular weight of 400.57 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[cyclohexyl(methyl)amino]-3-[3-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 97280507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).