2-[1-[4-[2-oxo-2-(2-phenoxyphenyl)ethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide

C36H38N2O3 — CID 58495955

IUPAC2-[1-[4-[2-oxo-2-(2-phenoxyphenyl)ethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide
SMILESCCCNC(=O)C(c1ccccc1)C1CCN(c2ccc(CC(=O)c3ccccc3Oc3ccccc3)cc2)CC1
InChIInChI=1S/C36H38N2O3/c1-2-23-37-36(40)35(28-11-5-3-6-12-28)29-21-24-38(25-22-29)30-19-17-27(18-20-30)26-33(39)32-15-9-10-16-34(32)41-31-13-7-4-8-14-31/h3-20,29,35H,2,21-26H2,1H3,(H,37,40)
InChIKeyOAXHRKZCVMJNTR-UHFFFAOYSA-N
MW546.71 g/mol
LogP7.43
Rot. Bonds11

About 2-[1-[4-[2-oxo-2-(2-phenoxyphenyl)ethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide

2-[1-[4-[2-oxo-2-(2-phenoxyphenyl)ethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide (PubChem CID 58495955) has the molecular formula C36H38N2O3 and a molecular weight of 546.71 g/mol. Its IUPAC name is 2-[1-[4-[2-oxo-2-(2-phenoxyphenyl)ethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide.

Molecular Properties

Compound Name2-[1-[4-[2-oxo-2-(2-phenoxyphenyl)ethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide
PubChem CID58495955
Molecular FormulaC36H38N2O3
Molecular Weight546.71 g/mol
Exact Mass546.29
IUPAC Name2-[1-[4-[2-oxo-2-(2-phenoxyphenyl)ethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide
SMILESCCCNC(=O)C(c1ccccc1)C1CCN(c2ccc(CC(=O)c3ccccc3Oc3ccccc3)cc2)CC1
InChIInChI=1S/C36H38N2O3/c1-2-23-37-36(40)35(28-11-5-3-6-12-28)29-21-24-38(25-22-29)30-19-17-27(18-20-30)26-33(39)32-15-9-10-16-34(32)41-31-13-7-4-8-14-31/h3-20,29,35H,2,21-26H2,1H3,(H,37,40)
InChIKeyOAXHRKZCVMJNTR-UHFFFAOYSA-N
XLogP7.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-oxo-2-(2-phenoxyphenyl)ethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide?
The IUPAC name of 2-[1-[4-[2-oxo-2-(2-phenoxyphenyl)ethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide (CID 58495955) is 2-[1-[4-[2-oxo-2-(2-phenoxyphenyl)ethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide.
What is the SMILES notation for 2-[1-[4-[2-oxo-2-(2-phenoxyphenyl)ethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide?
The canonical SMILES for 2-[1-[4-[2-oxo-2-(2-phenoxyphenyl)ethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide is CCCNC(=O)C(c1ccccc1)C1CCN(c2ccc(CC(=O)c3ccccc3Oc3ccccc3)cc2)CC1.
What is the InChIKey of 2-[1-[4-[2-oxo-2-(2-phenoxyphenyl)ethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide?
The InChIKey is OAXHRKZCVMJNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O3/c1-2-23-37-36(40)35(28-11-5-3-6-12-28)29-21-24-38(25-22-29)30-19-17-27(18-20-30)26-33(39)32-15-9-10-16-34(32)41-31-13-7-4-8-14-31/h3-20,29,35H,2,21-26H2,1H3,(H,37,40).
What are the key properties of 2-[1-[4-[2-oxo-2-(2-phenoxyphenyl)ethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide?
2-[1-[4-[2-oxo-2-(2-phenoxyphenyl)ethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide has a molecular weight of 546.71 g/mol, XLogP of 7.43, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-oxo-2-(2-phenoxyphenyl)ethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide is sourced from PubChem (CID 58495955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).