N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide

C16H22F2N4O — CID 111901691

IUPACN-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCCNC(=O)C1CC1
InChIInChI=1S/C16H22F2N4O/c1-2-19-16(21-8-7-20-15(23)11-3-4-11)22-10-12-9-13(17)5-6-14(12)18/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,20,23)(H2,19,21,22)
InChIKeyZFLFRTMNXHUUON-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.55
Rot. Bonds7

About N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111901691) has the molecular formula C16H22F2N4O and a molecular weight of 324.38 g/mol. Its IUPAC name is N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID111901691
Molecular FormulaC16H22F2N4O
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC NameN-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCCNC(=O)C1CC1
InChIInChI=1S/C16H22F2N4O/c1-2-19-16(21-8-7-20-15(23)11-3-4-11)22-10-12-9-13(17)5-6-14(12)18/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,20,23)(H2,19,21,22)
InChIKeyZFLFRTMNXHUUON-UHFFFAOYSA-N
XLogP1.55
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111901969
N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111854408
2-cyclopentyl-N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111901973
N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111266017
N-[2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111197929
N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 109445821
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111902137
1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111781289
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111902205
N-cyclohexyl-2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111902270
N-[2-[[N'-[(3-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928402
N-[2-[[N'-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111569215

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide (CID 111901691) is N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide is CCN/C(=N\Cc1cc(F)ccc1F)NCCNC(=O)C1CC1.
What is the InChIKey of N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is ZFLFRTMNXHUUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N4O/c1-2-19-16(21-8-7-20-15(23)11-3-4-11)22-10-12-9-13(17)5-6-14(12)18/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,20,23)(H2,19,21,22).
What are the key properties of N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 324.38 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111901691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).