(2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]propan-2-ol

C25H37N3O3 — CID 42530651

About (2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]propan-2-ol

(2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]propan-2-ol (PubChem CID 42530651) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is (2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]propan-2-ol
• PubChem CID: 42530651
• Molecular Formula: C25H37N3O3
• Molecular Weight: 427.59 g/mol
• Exact Mass: 427.28
• IUPAC Name: (2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]propan-2-ol
• SMILES: COc1cc(CN(C)Cc2ccccn2)ccc1OC[C@@H](O)CN(C)C1CCCCC1
• InChI: InChI=1S/C25H37N3O3/c1-27(17-21-9-7-8-14-26-21)16-20-12-13-24(25(15-20)30-3)31-19-23(29)18-28(2)22-10-5-4-6-11-22/h7-9,12-15,22-23,29H,4-6,10-11,16-19H2,1-3H3/t23-/m0/s1
• InChIKey: NNCFWPPREZQDGV-QHCPKHFHSA-N
• XLogP: 3.73
• TPSA: 58.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.59
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]propan-2-ol?

The IUPAC name of (2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]propan-2-ol (CID 42530651) is (2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]propan-2-ol.

What is the SMILES notation for (2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]propan-2-ol?

The canonical SMILES for (2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]propan-2-ol is COc1cc(CN(C)Cc2ccccn2)ccc1OC[C@@H](O)CN(C)C1CCCCC1.

What is the InChIKey of (2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]propan-2-ol?

The InChIKey is NNCFWPPREZQDGV-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-27(17-21-9-7-8-14-26-21)16-20-12-13-24(25(15-20)30-3)31-19-23(29)18-28(2)22-10-5-4-6-11-22/h7-9,12-15,22-23,29H,4-6,10-11,16-19H2,1-3H3/t23-/m0/s1.

What are the key properties of (2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]propan-2-ol?

(2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]propan-2-ol has a molecular weight of 427.59 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 42530651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).