2-[4-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]piperazin-1-yl]propanamide

C18H23BrN4O3 — CID 86955159

IUPAC2-[4-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]piperazin-1-yl]propanamide
SMILESCC(C(N)=O)N1CCN(C(=O)C2CCN(c3cccc(Br)c3)C2=O)CC1
InChIInChI=1S/C18H23BrN4O3/c1-12(16(20)24)21-7-9-22(10-8-21)17(25)15-5-6-23(18(15)26)14-4-2-3-13(19)11-14/h2-4,11-12,15H,5-10H2,1H3,(H2,20,24)
InChIKeyUKMNHSHBRMUKOY-UHFFFAOYSA-N
MW423.31 g/mol
LogP0.82
Rot. Bonds4

About 2-[4-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]piperazin-1-yl]propanamide

2-[4-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]piperazin-1-yl]propanamide (PubChem CID 86955159) has the molecular formula C18H23BrN4O3 and a molecular weight of 423.31 g/mol. Its IUPAC name is 2-[4-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name2-[4-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]piperazin-1-yl]propanamide
PubChem CID86955159
Molecular FormulaC18H23BrN4O3
Molecular Weight423.31 g/mol
Exact Mass422.10
IUPAC Name2-[4-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]piperazin-1-yl]propanamide
SMILESCC(C(N)=O)N1CCN(C(=O)C2CCN(c3cccc(Br)c3)C2=O)CC1
InChIInChI=1S/C18H23BrN4O3/c1-12(16(20)24)21-7-9-22(10-8-21)17(25)15-5-6-23(18(15)26)14-4-2-3-13(19)11-14/h2-4,11-12,15H,5-10H2,1H3,(H2,20,24)
InChIKeyUKMNHSHBRMUKOY-UHFFFAOYSA-N
XLogP0.82
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-3-(1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 119415517
3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(3-bromophenyl)pyrrolidin-2-one;hydrochloride
CID 120820102
(3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3-bromophenyl)pyrrolidin-2-one
CID 124611408
2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119349115
(2R)-2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119364643
N-(3-amino-2-methylpropyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119996993
methyl 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoate
CID 55871218
(2R)-1-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119372061
N-(2-amino-1-cyclopropylethyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119614281
2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119346670
1-(3-bromophenyl)-N-[2-(methylamino)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 119501260
N-(3-aminopropyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119406084

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]piperazin-1-yl]propanamide?
The IUPAC name of 2-[4-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]piperazin-1-yl]propanamide (CID 86955159) is 2-[4-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]piperazin-1-yl]propanamide.
What is the SMILES notation for 2-[4-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]piperazin-1-yl]propanamide?
The canonical SMILES for 2-[4-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]piperazin-1-yl]propanamide is CC(C(N)=O)N1CCN(C(=O)C2CCN(c3cccc(Br)c3)C2=O)CC1.
What is the InChIKey of 2-[4-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]piperazin-1-yl]propanamide?
The InChIKey is UKMNHSHBRMUKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O3/c1-12(16(20)24)21-7-9-22(10-8-21)17(25)15-5-6-23(18(15)26)14-4-2-3-13(19)11-14/h2-4,11-12,15H,5-10H2,1H3,(H2,20,24).
What are the key properties of 2-[4-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]piperazin-1-yl]propanamide?
2-[4-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]piperazin-1-yl]propanamide has a molecular weight of 423.31 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 86955159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).