N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(4-tert-butylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide

C31H43N3O2 — CID 514982

IUPACN-[3-(4-benzylpiperidin-1-yl)propyl]-N-(4-tert-butylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)N(CCCN2CCC(Cc3ccccc3)CC2)c2ccc(C(C)(C)C)cc2)CC1=O
InChIInChI=1S/C31H43N3O2/c1-31(2,3)27-11-13-28(14-12-27)34(30(36)26-22-29(35)32(4)23-26)18-8-17-33-19-15-25(16-20-33)21-24-9-6-5-7-10-24/h5-7,9-14,25-26H,8,15-23H2,1-4H3
InChIKeyZKNKDRWUMNBAET-UHFFFAOYSA-N
MW489.70 g/mol
LogP5.14
Rot. Bonds8

About N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(4-tert-butylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide

N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(4-tert-butylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 514982) has the molecular formula C31H43N3O2 and a molecular weight of 489.70 g/mol. Its IUPAC name is N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(4-tert-butylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperidin-1-yl)propyl]-N-(4-tert-butylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID514982
Molecular FormulaC31H43N3O2
Molecular Weight489.70 g/mol
Exact Mass489.34
IUPAC NameN-[3-(4-benzylpiperidin-1-yl)propyl]-N-(4-tert-butylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)N(CCCN2CCC(Cc3ccccc3)CC2)c2ccc(C(C)(C)C)cc2)CC1=O
InChIInChI=1S/C31H43N3O2/c1-31(2,3)27-11-13-28(14-12-27)34(30(36)26-22-29(35)32(4)23-26)18-8-17-33-19-15-25(16-20-33)21-24-9-6-5-7-10-24/h5-7,9-14,25-26H,8,15-23H2,1-4H3
InChIKeyZKNKDRWUMNBAET-UHFFFAOYSA-N
XLogP5.14
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 70100316
N-[3-(4-benzylpiperidin-1-yl)propyl]-5-oxo-N-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 515010
N-[3-(4-benzylpiperazin-1-yl)propyl]-1-methyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 514971
1-methyl-5-oxo-N-phenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]pyrrolidine-3-carboxamide
CID 70100097
1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylpiperidine-3-carboxamide
CID 3013679
N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1-methyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 70101068
but-2-enedioic acid;1-methyl-5-oxo-N-phenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]pyrrolidine-3-carboxamide
CID 70100100
N-butyl-1-methyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 70296770
N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methylsulfonyl-N-phenylpiperidine-3-carboxamide
CID 3013680
N-(4-chlorophenyl)-N-(3-chloropropyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 139916332
N-benzyl-1-[3-(dimethylamino)propyl]-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 113183127
N-(3-chlorophenyl)-1-methyl-5-oxo-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 139916265

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(4-tert-butylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(4-tert-butylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide (CID 514982) is N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(4-tert-butylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(4-tert-butylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(4-tert-butylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide is CN1CC(C(=O)N(CCCN2CCC(Cc3ccccc3)CC2)c2ccc(C(C)(C)C)cc2)CC1=O.
What is the InChIKey of N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(4-tert-butylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ZKNKDRWUMNBAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O2/c1-31(2,3)27-11-13-28(14-12-27)34(30(36)26-22-29(35)32(4)23-26)18-8-17-33-19-15-25(16-20-33)21-24-9-6-5-7-10-24/h5-7,9-14,25-26H,8,15-23H2,1-4H3.
What are the key properties of N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(4-tert-butylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide?
N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(4-tert-butylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 489.70 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(4-tert-butylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 514982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).