2-[4-[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide

C19H29BrFN5O — CID 111977431

IUPAC2-[4-[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCCN/C(=N\Cc1ccc(Br)cc1F)N1CCN(CC(=O)NC(C)C)CC1
InChIInChI=1S/C19H29BrFN5O/c1-4-22-19(23-12-15-5-6-16(20)11-17(15)21)26-9-7-25(8-10-26)13-18(27)24-14(2)3/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H,22,23)(H,24,27)
InChIKeyJSSQBAMQCMJPHG-UHFFFAOYSA-N
MW442.38 g/mol
LogP2.20
Rot. Bonds6

About 2-[4-[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 111977431) has the molecular formula C19H29BrFN5O and a molecular weight of 442.38 g/mol. Its IUPAC name is 2-[4-[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID111977431
Molecular FormulaC19H29BrFN5O
Molecular Weight442.38 g/mol
Exact Mass441.15
IUPAC Name2-[4-[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCCN/C(=N\Cc1ccc(Br)cc1F)N1CCN(CC(=O)NC(C)C)CC1
InChIInChI=1S/C19H29BrFN5O/c1-4-22-19(23-12-15-5-6-16(20)11-17(15)21)26-9-7-25(8-10-26)13-18(27)24-14(2)3/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H,22,23)(H,24,27)
InChIKeyJSSQBAMQCMJPHG-UHFFFAOYSA-N
XLogP2.20
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111366761
(3R)-N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111977851
N'-[(4-bromo-2-fluorophenyl)methyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide
CID 111978488
2-[4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111366661
2-[4-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111984772
2-[4-[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111366648
2-[4-[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111366625
2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111981930
N-[2-[[ethylamino-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide
CID 111366603
2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111502545
2-[4-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111977490
N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956838

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 111977431) is 2-[4-[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide is CCN/C(=N\Cc1ccc(Br)cc1F)N1CCN(CC(=O)NC(C)C)CC1.
What is the InChIKey of 2-[4-[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is JSSQBAMQCMJPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrFN5O/c1-4-22-19(23-12-15-5-6-16(20)11-17(15)21)26-9-7-25(8-10-26)13-18(27)24-14(2)3/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H,22,23)(H,24,27).
What are the key properties of 2-[4-[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 442.38 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 111977431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).