N'-[(4-bromo-2-fluorophenyl)methyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide

C18H24BrFN4 — CID 111978488

IUPACN'-[(4-bromo-2-fluorophenyl)methyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(Br)cc1F)N1CCC(N2CC=CC2)C1
InChIInChI=1S/C18H24BrFN4/c1-2-21-18(22-12-14-5-6-15(19)11-17(14)20)24-10-7-16(13-24)23-8-3-4-9-23/h3-6,11,16H,2,7-10,12-13H2,1H3,(H,21,22)
InChIKeyYFMPUULHKYKTSO-UHFFFAOYSA-N
MW395.32 g/mol
LogP3.00
Rot. Bonds4

About N'-[(4-bromo-2-fluorophenyl)methyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide

N'-[(4-bromo-2-fluorophenyl)methyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide (PubChem CID 111978488) has the molecular formula C18H24BrFN4 and a molecular weight of 395.32 g/mol. Its IUPAC name is N'-[(4-bromo-2-fluorophenyl)methyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(4-bromo-2-fluorophenyl)methyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide
PubChem CID111978488
Molecular FormulaC18H24BrFN4
Molecular Weight395.32 g/mol
Exact Mass394.12
IUPAC NameN'-[(4-bromo-2-fluorophenyl)methyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(Br)cc1F)N1CCC(N2CC=CC2)C1
InChIInChI=1S/C18H24BrFN4/c1-2-21-18(22-12-14-5-6-15(19)11-17(14)20)24-10-7-16(13-24)23-8-3-4-9-23/h3-6,11,16H,2,7-10,12-13H2,1H3,(H,21,22)
InChIKeyYFMPUULHKYKTSO-UHFFFAOYSA-N
XLogP3.00
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N'-[(4-bromo-2-fluorophenyl)methyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide 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

(3R)-N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111977851
N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726807
3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-1-carboximidamide
CID 111996129
2-[4-[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111977431
N'-[(4-bromo-3-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726941
3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119154281
2-[[N-[(4-bromophenyl)methyl]-C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111978475
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111993301
3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111996119
2-[3-[[[[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111997329
N'-[(4-bromo-2-chlorophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
CID 111959257
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728046

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromo-2-fluorophenyl)methyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-[(4-bromo-2-fluorophenyl)methyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide (CID 111978488) is N'-[(4-bromo-2-fluorophenyl)methyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[(4-bromo-2-fluorophenyl)methyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[(4-bromo-2-fluorophenyl)methyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccc(Br)cc1F)N1CCC(N2CC=CC2)C1.
What is the InChIKey of N'-[(4-bromo-2-fluorophenyl)methyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide?
The InChIKey is YFMPUULHKYKTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrFN4/c1-2-21-18(22-12-14-5-6-15(19)11-17(14)20)24-10-7-16(13-24)23-8-3-4-9-23/h3-6,11,16H,2,7-10,12-13H2,1H3,(H,21,22).
What are the key properties of N'-[(4-bromo-2-fluorophenyl)methyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide?
N'-[(4-bromo-2-fluorophenyl)methyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide has a molecular weight of 395.32 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-bromo-2-fluorophenyl)methyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111978488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).