N-(4-bromo-2-methylphenyl)-5-oxo-1-pentylpyrrolidine-3-carboxamide

C17H23BrN2O2 — CID 113185762

IUPACN-(4-bromo-2-methylphenyl)-5-oxo-1-pentylpyrrolidine-3-carboxamide
SMILESCCCCCN1CC(C(=O)Nc2ccc(Br)cc2C)CC1=O
InChIInChI=1S/C17H23BrN2O2/c1-3-4-5-8-20-11-13(10-16(20)21)17(22)19-15-7-6-14(18)9-12(15)2/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H,19,22)
InChIKeyKSKBLIVCAYZPJI-UHFFFAOYSA-N
MW367.29 g/mol
LogP3.73
Rot. Bonds6

About N-(4-bromo-2-methylphenyl)-5-oxo-1-pentylpyrrolidine-3-carboxamide

N-(4-bromo-2-methylphenyl)-5-oxo-1-pentylpyrrolidine-3-carboxamide (PubChem CID 113185762) has the molecular formula C17H23BrN2O2 and a molecular weight of 367.29 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-5-oxo-1-pentylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-5-oxo-1-pentylpyrrolidine-3-carboxamide
PubChem CID113185762
Molecular FormulaC17H23BrN2O2
Molecular Weight367.29 g/mol
Exact Mass366.09
IUPAC NameN-(4-bromo-2-methylphenyl)-5-oxo-1-pentylpyrrolidine-3-carboxamide
SMILESCCCCCN1CC(C(=O)Nc2ccc(Br)cc2C)CC1=O
InChIInChI=1S/C17H23BrN2O2/c1-3-4-5-8-20-11-13(10-16(20)21)17(22)19-15-7-6-14(18)9-12(15)2/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H,19,22)
InChIKeyKSKBLIVCAYZPJI-UHFFFAOYSA-N
XLogP3.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-chlorophenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17082692
(3R)-N-(4-bromo-2-methylphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51548209
(3S)-N-(4-bromophenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 9398060
N-(4-bromophenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17082489
(3S)-N-(4-bromo-3-methylphenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 9398582
1-butyl-N-(2,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082586
1-butyl-N-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082588
N-[4-(diethylamino)phenyl]-5-oxo-1-pentylpyrrolidine-3-carboxamide
CID 113185750
(3S)-1-butyl-N-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9398612
N-(4-bromo-2-methylphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3576212
ethyl 2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate
CID 17082543
5-oxo-1-pentyl-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 113185719

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-5-oxo-1-pentylpyrrolidine-3-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-5-oxo-1-pentylpyrrolidine-3-carboxamide (CID 113185762) is N-(4-bromo-2-methylphenyl)-5-oxo-1-pentylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-5-oxo-1-pentylpyrrolidine-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-5-oxo-1-pentylpyrrolidine-3-carboxamide is CCCCCN1CC(C(=O)Nc2ccc(Br)cc2C)CC1=O.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-5-oxo-1-pentylpyrrolidine-3-carboxamide?
The InChIKey is KSKBLIVCAYZPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O2/c1-3-4-5-8-20-11-13(10-16(20)21)17(22)19-15-7-6-14(18)9-12(15)2/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H,19,22).
What are the key properties of N-(4-bromo-2-methylphenyl)-5-oxo-1-pentylpyrrolidine-3-carboxamide?
N-(4-bromo-2-methylphenyl)-5-oxo-1-pentylpyrrolidine-3-carboxamide has a molecular weight of 367.29 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-5-oxo-1-pentylpyrrolidine-3-carboxamide is sourced from PubChem (CID 113185762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).