(4R)-4-(2-ethylphenyl)-1,2,4-trimethyl-N-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]piperidin-3-amine

C28H47N3O — CID 134592444

About (4R)-4-(2-ethylphenyl)-1,2,4-trimethyl-N-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]piperidin-3-amine

(4R)-4-(2-ethylphenyl)-1,2,4-trimethyl-N-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]piperidin-3-amine (PubChem CID 134592444) has the molecular formula C28H47N3O and a molecular weight of 441.70 g/mol. Its IUPAC name is (4R)-4-(2-ethylphenyl)-1,2,4-trimethyl-N-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]piperidin-3-amine.

Molecular Properties

• Compound Name: (4R)-4-(2-ethylphenyl)-1,2,4-trimethyl-N-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]piperidin-3-amine
• PubChem CID: 134592444
• Molecular Formula: C28H47N3O
• Molecular Weight: 441.70 g/mol
• Exact Mass: 441.37
• IUPAC Name: (4R)-4-(2-ethylphenyl)-1,2,4-trimethyl-N-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]piperidin-3-amine
• SMILES: C=C(OC(C)(C)C)N1CCC(CNC2C(C)N(C)CC[C@]2(C)c2ccccc2CC)CC1
• InChI: InChI=1S/C28H47N3O/c1-9-24-12-10-11-13-25(24)28(7)16-19-30(8)21(2)26(28)29-20-23-14-17-31(18-15-23)22(3)32-27(4,5)6/h10-13,21,23,26,29H,3,9,14-20H2,1-2,4-8H3/t21?,26?,28-/m1/s1
• InChIKey: XPSYCVATIMNXLT-LAAJAHEYSA-N
• XLogP: 5.19
• TPSA: 27.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.70
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-ethylphenyl)-1,2,4-trimethyl-N-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]piperidin-3-amine?

The IUPAC name of (4R)-4-(2-ethylphenyl)-1,2,4-trimethyl-N-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]piperidin-3-amine (CID 134592444) is (4R)-4-(2-ethylphenyl)-1,2,4-trimethyl-N-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]piperidin-3-amine.

What is the SMILES notation for (4R)-4-(2-ethylphenyl)-1,2,4-trimethyl-N-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]piperidin-3-amine?

The canonical SMILES for (4R)-4-(2-ethylphenyl)-1,2,4-trimethyl-N-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]piperidin-3-amine is C=C(OC(C)(C)C)N1CCC(CNC2C(C)N(C)CC[C@]2(C)c2ccccc2CC)CC1.

What is the InChIKey of (4R)-4-(2-ethylphenyl)-1,2,4-trimethyl-N-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]piperidin-3-amine?

The InChIKey is XPSYCVATIMNXLT-LAAJAHEYSA-N. The full InChI is InChI=1S/C28H47N3O/c1-9-24-12-10-11-13-25(24)28(7)16-19-30(8)21(2)26(28)29-20-23-14-17-31(18-15-23)22(3)32-27(4,5)6/h10-13,21,23,26,29H,3,9,14-20H2,1-2,4-8H3/t21?,26?,28-/m1/s1.

What are the key properties of (4R)-4-(2-ethylphenyl)-1,2,4-trimethyl-N-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]piperidin-3-amine?

(4R)-4-(2-ethylphenyl)-1,2,4-trimethyl-N-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]piperidin-3-amine has a molecular weight of 441.70 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(2-ethylphenyl)-1,2,4-trimethyl-N-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]piperidin-3-amine is sourced from PubChem (CID 134592444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).