N-[(4-methoxyphenyl)methyl]-2-[(3R,4R)-2-oxo-4-pentyl-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide

C27H36N2O3 — CID 24789327

IUPACN-[(4-methoxyphenyl)methyl]-2-[(3R,4R)-2-oxo-4-pentyl-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
SMILESCCCCC[C@H]1CN(CCc2ccccc2)C(=O)[C@@H]1CC(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C27H36N2O3/c1-3-4-6-11-23-20-29(17-16-21-9-7-5-8-10-21)27(31)25(23)18-26(30)28-19-22-12-14-24(32-2)15-13-22/h5,7-10,12-15,23,25H,3-4,6,11,16-20H2,1-2H3,(H,28,30)/t23-,25+/m0/s1
InChIKeyCNGDVUAVYSLTQK-UKILVPOCSA-N
MW436.60 g/mol
LogP4.60
Rot. Bonds12

About N-[(4-methoxyphenyl)methyl]-2-[(3R,4R)-2-oxo-4-pentyl-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide

N-[(4-methoxyphenyl)methyl]-2-[(3R,4R)-2-oxo-4-pentyl-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide (PubChem CID 24789327) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[(3R,4R)-2-oxo-4-pentyl-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[(3R,4R)-2-oxo-4-pentyl-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
PubChem CID24789327
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-[(3R,4R)-2-oxo-4-pentyl-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
SMILESCCCCC[C@H]1CN(CCc2ccccc2)C(=O)[C@@H]1CC(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C27H36N2O3/c1-3-4-6-11-23-20-29(17-16-21-9-7-5-8-10-21)27(31)25(23)18-26(30)28-19-22-12-14-24(32-2)15-13-22/h5,7-10,12-15,23,25H,3-4,6,11,16-20H2,1-2H3,(H,28,30)/t23-,25+/m0/s1
InChIKeyCNGDVUAVYSLTQK-UKILVPOCSA-N
XLogP4.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[(3R,4R)-2-oxo-4-pentyl-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[(3R,4R)-2-oxo-4-pentyl-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide (CID 24789327) is N-[(4-methoxyphenyl)methyl]-2-[(3R,4R)-2-oxo-4-pentyl-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[(3R,4R)-2-oxo-4-pentyl-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[(3R,4R)-2-oxo-4-pentyl-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide is CCCCC[C@H]1CN(CCc2ccccc2)C(=O)[C@@H]1CC(=O)NCc1ccc(OC)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[(3R,4R)-2-oxo-4-pentyl-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide?
The InChIKey is CNGDVUAVYSLTQK-UKILVPOCSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-3-4-6-11-23-20-29(17-16-21-9-7-5-8-10-21)27(31)25(23)18-26(30)28-19-22-12-14-24(32-2)15-13-22/h5,7-10,12-15,23,25H,3-4,6,11,16-20H2,1-2H3,(H,28,30)/t23-,25+/m0/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[(3R,4R)-2-oxo-4-pentyl-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide?
N-[(4-methoxyphenyl)methyl]-2-[(3R,4R)-2-oxo-4-pentyl-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide has a molecular weight of 436.60 g/mol, XLogP of 4.60, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-[(3R,4R)-2-oxo-4-pentyl-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 24789327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).