N-ethyl-2-[1-[4-[2-[2-(3-methylphenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenylacetamide

C36H38N2O2 — CID 58495933

IUPACN-ethyl-2-[1-[4-[2-[2-(3-methylphenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenylacetamide
SMILESCCNC(=O)C(c1ccccc1)C1CCN(c2ccc(CC(=O)c3ccccc3-c3cccc(C)c3)cc2)CC1
InChIInChI=1S/C36H38N2O2/c1-3-37-36(40)35(28-11-5-4-6-12-28)29-20-22-38(23-21-29)31-18-16-27(17-19-31)25-34(39)33-15-8-7-14-32(33)30-13-9-10-26(2)24-30/h4-19,24,29,35H,3,20-23,25H2,1-2H3,(H,37,40)
InChIKeyCSYWGNKQVHHIBF-UHFFFAOYSA-N
MW530.71 g/mol
LogP7.22
Rot. Bonds9

About N-ethyl-2-[1-[4-[2-[2-(3-methylphenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenylacetamide

N-ethyl-2-[1-[4-[2-[2-(3-methylphenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenylacetamide (PubChem CID 58495933) has the molecular formula C36H38N2O2 and a molecular weight of 530.71 g/mol. Its IUPAC name is N-ethyl-2-[1-[4-[2-[2-(3-methylphenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-ethyl-2-[1-[4-[2-[2-(3-methylphenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenylacetamide
PubChem CID58495933
Molecular FormulaC36H38N2O2
Molecular Weight530.71 g/mol
Exact Mass530.29
IUPAC NameN-ethyl-2-[1-[4-[2-[2-(3-methylphenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenylacetamide
SMILESCCNC(=O)C(c1ccccc1)C1CCN(c2ccc(CC(=O)c3ccccc3-c3cccc(C)c3)cc2)CC1
InChIInChI=1S/C36H38N2O2/c1-3-37-36(40)35(28-11-5-4-6-12-28)29-20-22-38(23-21-29)31-18-16-27(17-19-31)25-34(39)33-15-8-7-14-32(33)30-13-9-10-26(2)24-30/h4-19,24,29,35H,3,20-23,25H2,1-2H3,(H,37,40)
InChIKeyCSYWGNKQVHHIBF-UHFFFAOYSA-N
XLogP7.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-ethyl-2-[1-[4-[2-[2-(3-methylphenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenylacetamide?
The IUPAC name of N-ethyl-2-[1-[4-[2-[2-(3-methylphenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenylacetamide (CID 58495933) is N-ethyl-2-[1-[4-[2-[2-(3-methylphenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenylacetamide.
What is the SMILES notation for N-ethyl-2-[1-[4-[2-[2-(3-methylphenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenylacetamide?
The canonical SMILES for N-ethyl-2-[1-[4-[2-[2-(3-methylphenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenylacetamide is CCNC(=O)C(c1ccccc1)C1CCN(c2ccc(CC(=O)c3ccccc3-c3cccc(C)c3)cc2)CC1.
What is the InChIKey of N-ethyl-2-[1-[4-[2-[2-(3-methylphenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenylacetamide?
The InChIKey is CSYWGNKQVHHIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O2/c1-3-37-36(40)35(28-11-5-4-6-12-28)29-20-22-38(23-21-29)31-18-16-27(17-19-31)25-34(39)33-15-8-7-14-32(33)30-13-9-10-26(2)24-30/h4-19,24,29,35H,3,20-23,25H2,1-2H3,(H,37,40).
What are the key properties of N-ethyl-2-[1-[4-[2-[2-(3-methylphenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenylacetamide?
N-ethyl-2-[1-[4-[2-[2-(3-methylphenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenylacetamide has a molecular weight of 530.71 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[1-[4-[2-[2-(3-methylphenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenylacetamide is sourced from PubChem (CID 58495933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).