N-[(Z)-1-(3-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide

C21H21BrN2O2 — CID 46861054

IUPACN-[(Z)-1-(3-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccc(Br)c2)C(=O)N2CCCC2)cc1
InChIInChI=1S/C21H21BrN2O2/c1-15-7-9-17(10-8-15)20(25)23-19(21(26)24-11-2-3-12-24)14-16-5-4-6-18(22)13-16/h4-10,13-14H,2-3,11-12H2,1H3,(H,23,25)/b19-14-
InChIKeyJHOVBPNRSCZAOG-RGEXLXHISA-N
MW413.32 g/mol
LogP4.15
Rot. Bonds4

About N-[(Z)-1-(3-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide

N-[(Z)-1-(3-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 46861054) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is N-[(Z)-1-(3-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(3-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide
PubChem CID46861054
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC NameN-[(Z)-1-(3-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccc(Br)c2)C(=O)N2CCCC2)cc1
InChIInChI=1S/C21H21BrN2O2/c1-15-7-9-17(10-8-15)20(25)23-19(21(26)24-11-2-3-12-24)14-16-5-4-6-18(22)13-16/h4-10,13-14H,2-3,11-12H2,1H3,(H,23,25)/b19-14-
InChIKeyJHOVBPNRSCZAOG-RGEXLXHISA-N
XLogP4.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(Z)-1-(3-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide 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

4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 2063516
3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 2921601
N-[3-(azepan-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1042794
N-[(Z)-3-[4-[(Z)-2-benzamido-3-phenylprop-2-enoyl]piperazin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 92982413
N-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1308779
4-methyl-N-[(Z)-3-morpholin-4-yl-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22301441
(2R)-2-[[(Z)-3-(3-bromophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoic acid
CID 2279946
(2S)-2-[[(E)-3-(3-bromophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoic acid
CID 6361092
N-[(E)-1-(4-bromophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 1100517
N-[1-(2-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3114615
N-[(E)-1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2302588
N-(3-oxo-3-piperidin-1-yl-1-pyridin-4-ylprop-1-en-2-yl)benzamide
CID 1110718

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(Z)-1-(3-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide (CID 46861054) is N-[(Z)-1-(3-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-1-(3-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(Z)-1-(3-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C\c2cccc(Br)c2)C(=O)N2CCCC2)cc1.
What is the InChIKey of N-[(Z)-1-(3-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is JHOVBPNRSCZAOG-RGEXLXHISA-N. The full InChI is InChI=1S/C21H21BrN2O2/c1-15-7-9-17(10-8-15)20(25)23-19(21(26)24-11-2-3-12-24)14-16-5-4-6-18(22)13-16/h4-10,13-14H,2-3,11-12H2,1H3,(H,23,25)/b19-14-.
What are the key properties of N-[(Z)-1-(3-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide?
N-[(Z)-1-(3-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 413.32 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 46861054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).