N-[1-(4-bromo-3-methylphenyl)-2-oxopyrrolidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide

C20H24BrN3O3 — CID 166413036

IUPACN-[1-(4-bromo-3-methylphenyl)-2-oxopyrrolidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)NC2CCN(c3ccc(Br)c(C)c3)C2=O)C1
InChIInChI=1S/C20H24BrN3O3/c1-3-18(25)23-9-4-5-14(12-23)19(26)22-17-8-10-24(20(17)27)15-6-7-16(21)13(2)11-15/h3,6-7,11,14,17H,1,4-5,8-10,12H2,2H3,(H,22,26)
InChIKeyBZLNEKDTEYERBY-UHFFFAOYSA-N
MW434.33 g/mol
LogP2.40
Rot. Bonds4

About N-[1-(4-bromo-3-methylphenyl)-2-oxopyrrolidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide

N-[1-(4-bromo-3-methylphenyl)-2-oxopyrrolidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide (PubChem CID 166413036) has the molecular formula C20H24BrN3O3 and a molecular weight of 434.33 g/mol. Its IUPAC name is N-[1-(4-bromo-3-methylphenyl)-2-oxopyrrolidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-bromo-3-methylphenyl)-2-oxopyrrolidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide
PubChem CID166413036
Molecular FormulaC20H24BrN3O3
Molecular Weight434.33 g/mol
Exact Mass433.10
IUPAC NameN-[1-(4-bromo-3-methylphenyl)-2-oxopyrrolidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)NC2CCN(c3ccc(Br)c(C)c3)C2=O)C1
InChIInChI=1S/C20H24BrN3O3/c1-3-18(25)23-9-4-5-14(12-23)19(26)22-17-8-10-24(20(17)27)15-6-7-16(21)13(2)11-15/h3,6-7,11,14,17H,1,4-5,8-10,12H2,2H3,(H,22,26)
InChIKeyBZLNEKDTEYERBY-UHFFFAOYSA-N
XLogP2.40
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[1-(4-bromo-3-methylphenyl)-2-oxopyrrolidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413014
N-[1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]cyclohexanecarboxamide
CID 53166681
1-(4-bromo-3-methylbenzoyl)-N-methylpiperidine-3-carboxamide
CID 103854325
N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413013
N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 166411407
1-(4-bromo-3-methylphenyl)-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-2-one
CID 133475288
(3S)-N-(4-bromo-3-methylphenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94082833
N-tert-butyl-1-prop-2-enoylpiperidine-3-carboxamide
CID 138719004
1-prop-2-enoyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]piperidine-3-carboxamide
CID 166412820
N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166411311
1-tert-butyl-3-[1-(3,4-dimethylphenyl)-2-oxopyrrolidin-3-yl]urea
CID 71838832
1-(4-bromo-3-methylphenyl)-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]pyrrolidin-2-one
CID 133475308

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-3-methylphenyl)-2-oxopyrrolidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide?
The IUPAC name of N-[1-(4-bromo-3-methylphenyl)-2-oxopyrrolidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide (CID 166413036) is N-[1-(4-bromo-3-methylphenyl)-2-oxopyrrolidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide.
What is the SMILES notation for N-[1-(4-bromo-3-methylphenyl)-2-oxopyrrolidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide?
The canonical SMILES for N-[1-(4-bromo-3-methylphenyl)-2-oxopyrrolidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide is C=CC(=O)N1CCCC(C(=O)NC2CCN(c3ccc(Br)c(C)c3)C2=O)C1.
What is the InChIKey of N-[1-(4-bromo-3-methylphenyl)-2-oxopyrrolidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide?
The InChIKey is BZLNEKDTEYERBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O3/c1-3-18(25)23-9-4-5-14(12-23)19(26)22-17-8-10-24(20(17)27)15-6-7-16(21)13(2)11-15/h3,6-7,11,14,17H,1,4-5,8-10,12H2,2H3,(H,22,26).
What are the key properties of N-[1-(4-bromo-3-methylphenyl)-2-oxopyrrolidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide?
N-[1-(4-bromo-3-methylphenyl)-2-oxopyrrolidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide has a molecular weight of 434.33 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-3-methylphenyl)-2-oxopyrrolidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide is sourced from PubChem (CID 166413036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).