2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide

C28H34N2O4 — CID 45179102

IUPAC2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide
SMILESCN(CC(O)c1ccccc1)C(=O)CC1(c2ccccc2)CC(=O)N(CC2CCCCC2)C1=O
InChIInChI=1S/C28H34N2O4/c1-29(20-24(31)22-13-7-3-8-14-22)25(32)17-28(23-15-9-4-10-16-23)18-26(33)30(27(28)34)19-21-11-5-2-6-12-21/h3-4,7-10,13-16,21,24,31H,2,5-6,11-12,17-20H2,1H3
InChIKeyCGFXDXUNHKYAPN-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.85
Rot. Bonds8

About 2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide

2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide (PubChem CID 45179102) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide
PubChem CID45179102
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide
SMILESCN(CC(O)c1ccccc1)C(=O)CC1(c2ccccc2)CC(=O)N(CC2CCCCC2)C1=O
InChIInChI=1S/C28H34N2O4/c1-29(20-24(31)22-13-7-3-8-14-22)25(32)17-28(23-15-9-4-10-16-23)18-26(33)30(27(28)34)19-21-11-5-2-6-12-21/h3-4,7-10,13-16,21,24,31H,2,5-6,11-12,17-20H2,1H3
InChIKeyCGFXDXUNHKYAPN-UHFFFAOYSA-N
XLogP3.85
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide?
The IUPAC name of 2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide (CID 45179102) is 2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide.
What is the SMILES notation for 2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide?
The canonical SMILES for 2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide is CN(CC(O)c1ccccc1)C(=O)CC1(c2ccccc2)CC(=O)N(CC2CCCCC2)C1=O.
What is the InChIKey of 2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide?
The InChIKey is CGFXDXUNHKYAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-29(20-24(31)22-13-7-3-8-14-22)25(32)17-28(23-15-9-4-10-16-23)18-26(33)30(27(28)34)19-21-11-5-2-6-12-21/h3-4,7-10,13-16,21,24,31H,2,5-6,11-12,17-20H2,1H3.
What are the key properties of 2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide?
2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide has a molecular weight of 462.59 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide is sourced from PubChem (CID 45179102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).