[1-[3-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylamino]propyl]piperidin-3-yl]methanol

C22H36N2O3 — CID 131889121

IUPAC[1-[3-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylamino]propyl]piperidin-3-yl]methanol
SMILESC=C(C)COc1ccc(CNCCCN2CCCC(CO)C2)cc1OCC
InChIInChI=1S/C22H36N2O3/c1-4-26-22-13-19(8-9-21(22)27-17-18(2)3)14-23-10-6-12-24-11-5-7-20(15-24)16-25/h8-9,13,20,23,25H,2,4-7,10-12,14-17H2,1,3H3
InChIKeyZXCQUYSZYRFAJE-UHFFFAOYSA-N
MW376.54 g/mol
LogP3.22
Rot. Bonds12

About [1-[3-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylamino]propyl]piperidin-3-yl]methanol

[1-[3-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylamino]propyl]piperidin-3-yl]methanol (PubChem CID 131889121) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is [1-[3-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylamino]propyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[3-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylamino]propyl]piperidin-3-yl]methanol
PubChem CID131889121
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC Name[1-[3-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylamino]propyl]piperidin-3-yl]methanol
SMILESC=C(C)COc1ccc(CNCCCN2CCCC(CO)C2)cc1OCC
InChIInChI=1S/C22H36N2O3/c1-4-26-22-13-19(8-9-21(22)27-17-18(2)3)14-23-10-6-12-24-11-5-7-20(15-24)16-25/h8-9,13,20,23,25H,2,4-7,10-12,14-17H2,1,3H3
InChIKeyZXCQUYSZYRFAJE-UHFFFAOYSA-N
XLogP3.22
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylamino]propyl]piperidin-3-yl]methanol?
The IUPAC name of [1-[3-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylamino]propyl]piperidin-3-yl]methanol (CID 131889121) is [1-[3-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylamino]propyl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[3-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylamino]propyl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[3-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylamino]propyl]piperidin-3-yl]methanol is C=C(C)COc1ccc(CNCCCN2CCCC(CO)C2)cc1OCC.
What is the InChIKey of [1-[3-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylamino]propyl]piperidin-3-yl]methanol?
The InChIKey is ZXCQUYSZYRFAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O3/c1-4-26-22-13-19(8-9-21(22)27-17-18(2)3)14-23-10-6-12-24-11-5-7-20(15-24)16-25/h8-9,13,20,23,25H,2,4-7,10-12,14-17H2,1,3H3.
What are the key properties of [1-[3-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylamino]propyl]piperidin-3-yl]methanol?
[1-[3-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylamino]propyl]piperidin-3-yl]methanol has a molecular weight of 376.54 g/mol, XLogP of 3.22, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylamino]propyl]piperidin-3-yl]methanol is sourced from PubChem (CID 131889121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).