3-benzyl-N-(4-hydroxybutyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

C17H24N2O3 — CID 126840633

IUPAC3-benzyl-N-(4-hydroxybutyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1CCC(Cc2ccccc2)(C(=O)NCCCCO)C1=O
InChIInChI=1S/C17H24N2O3/c1-19-11-9-17(16(19)22,13-14-7-3-2-4-8-14)15(21)18-10-5-6-12-20/h2-4,7-8,20H,5-6,9-13H2,1H3,(H,18,21)
InChIKeySIJHKVFIBQJLSE-UHFFFAOYSA-N
MW304.39 g/mol
LogP0.97
Rot. Bonds7

About 3-benzyl-N-(4-hydroxybutyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

3-benzyl-N-(4-hydroxybutyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 126840633) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-benzyl-N-(4-hydroxybutyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(4-hydroxybutyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID126840633
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name3-benzyl-N-(4-hydroxybutyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1CCC(Cc2ccccc2)(C(=O)NCCCCO)C1=O
InChIInChI=1S/C17H24N2O3/c1-19-11-9-17(16(19)22,13-14-7-3-2-4-8-14)15(21)18-10-5-6-12-20/h2-4,7-8,20H,5-6,9-13H2,1H3,(H,18,21)
InChIKeySIJHKVFIBQJLSE-UHFFFAOYSA-N
XLogP0.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-1-methyl-2-oxo-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxamide
CID 126840631
tert-butyl 3-benzyl-1-methyl-2-oxopyrrolidine-3-carboxylate
CID 142723655
1-benzyl-3-(5-hydroxypentyl)urea
CID 108871315
1-benzyl-3-(3-hydroxypropyl)urea
CID 11298735
1-benzyl-N-[4-(2-oxopiperidin-1-yl)butyl]cyclobutane-1-carboxamide
CID 75379144
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea
CID 110894265
1-(2-fluorophenyl)-N-(5-hydroxypentyl)cyclopropane-1-carboxamide
CID 110485230
1-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]cyclopropane-1-carboxamide
CID 119901973
4-benzyl-1-(3-phenylpropanoyl)-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 23600561
3-benzyl-3-ethyl-1-methylpiperidin-2-one
CID 23448180
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
3-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N-(2-hydroxyethyl)propanamide
CID 95563592

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(4-hydroxybutyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of 3-benzyl-N-(4-hydroxybutyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 126840633) is 3-benzyl-N-(4-hydroxybutyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 3-benzyl-N-(4-hydroxybutyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 3-benzyl-N-(4-hydroxybutyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is CN1CCC(Cc2ccccc2)(C(=O)NCCCCO)C1=O.
What is the InChIKey of 3-benzyl-N-(4-hydroxybutyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is SIJHKVFIBQJLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-19-11-9-17(16(19)22,13-14-7-3-2-4-8-14)15(21)18-10-5-6-12-20/h2-4,7-8,20H,5-6,9-13H2,1H3,(H,18,21).
What are the key properties of 3-benzyl-N-(4-hydroxybutyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
3-benzyl-N-(4-hydroxybutyl)-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 304.39 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(4-hydroxybutyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126840633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).