3-[[N'-[(5-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide

C17H26BrFN4O — CID 111942295

IUPAC3-[[N'-[(5-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
SMILESCCN/C(=N\Cc1cc(Br)ccc1F)NCCC(=O)N(CC)CC
InChIInChI=1S/C17H26BrFN4O/c1-4-20-17(21-10-9-16(24)23(5-2)6-3)22-12-13-11-14(18)7-8-15(13)19/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,20,21,22)
InChIKeyJRALHYDXMZFTKW-UHFFFAOYSA-N
MW401.32 g/mol
LogP2.90
Rot. Bonds8

About 3-[[N'-[(5-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide

3-[[N'-[(5-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide (PubChem CID 111942295) has the molecular formula C17H26BrFN4O and a molecular weight of 401.32 g/mol. Its IUPAC name is 3-[[N'-[(5-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[[N'-[(5-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
PubChem CID111942295
Molecular FormulaC17H26BrFN4O
Molecular Weight401.32 g/mol
Exact Mass400.13
IUPAC Name3-[[N'-[(5-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
SMILESCCN/C(=N\Cc1cc(Br)ccc1F)NCCC(=O)N(CC)CC
InChIInChI=1S/C17H26BrFN4O/c1-4-20-17(21-10-9-16(24)23(5-2)6-3)22-12-13-11-14(18)7-8-15(13)19/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,20,21,22)
InChIKeyJRALHYDXMZFTKW-UHFFFAOYSA-N
XLogP2.90
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111131430
3-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111131429
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850360
3-[[N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941736
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963547
N,N-diethyl-3-[[N-ethyl-N'-[(2-nitrophenyl)methyl]carbamimidoyl]amino]propanamide
CID 111941665
3-[[N'-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941492
3-[[N'-[[4-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111941503
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,3-diethylguanidine
CID 110926886
N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111901969
3-[[N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941560
N,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111893717

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[(5-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide?
The IUPAC name of 3-[[N'-[(5-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide (CID 111942295) is 3-[[N'-[(5-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[[N'-[(5-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide?
The canonical SMILES for 3-[[N'-[(5-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide is CCN/C(=N\Cc1cc(Br)ccc1F)NCCC(=O)N(CC)CC.
What is the InChIKey of 3-[[N'-[(5-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide?
The InChIKey is JRALHYDXMZFTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrFN4O/c1-4-20-17(21-10-9-16(24)23(5-2)6-3)22-12-13-11-14(18)7-8-15(13)19/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,20,21,22).
What are the key properties of 3-[[N'-[(5-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide?
3-[[N'-[(5-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide has a molecular weight of 401.32 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[(5-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide is sourced from PubChem (CID 111942295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).