N-[3-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide

C20H25FN4O2 — CID 111362697

IUPACN-[3-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
SMILESC/N=C(/NCCOc1cccc(NC(C)=O)c1)NCCc1ccccc1F
InChIInChI=1S/C20H25FN4O2/c1-15(26)25-17-7-5-8-18(14-17)27-13-12-24-20(22-2)23-11-10-16-6-3-4-9-19(16)21/h3-9,14H,10-13H2,1-2H3,(H,25,26)(H2,22,23,24)
InChIKeyAJGFULSGWCAIDB-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.57
Rot. Bonds8

About N-[3-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide

N-[3-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide (PubChem CID 111362697) has the molecular formula C20H25FN4O2 and a molecular weight of 372.44 g/mol. Its IUPAC name is N-[3-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
PubChem CID111362697
Molecular FormulaC20H25FN4O2
Molecular Weight372.44 g/mol
Exact Mass372.20
IUPAC NameN-[3-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
SMILESC/N=C(/NCCOc1cccc(NC(C)=O)c1)NCCc1ccccc1F
InChIInChI=1S/C20H25FN4O2/c1-15(26)25-17-7-5-8-18(14-17)27-13-12-24-20(22-2)23-11-10-16-6-3-4-9-19(16)21/h3-9,14H,10-13H2,1-2H3,(H,25,26)(H2,22,23,24)
InChIKeyAJGFULSGWCAIDB-UHFFFAOYSA-N
XLogP2.57
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[3-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111229264
N-[3-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111265831
N-[3-[2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111175101
N-[3-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111556211
N-[3-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111681760
N-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111180092
N-[3-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide
CID 110966880
tert-butyl N-[2-[[N-[2-(3-acetamidophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884423
N-[3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111183137
N-[3-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111608171
N-[3-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111577362
N-[3-[2-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide
CID 110936954

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide?
The IUPAC name of N-[3-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide (CID 111362697) is N-[3-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide?
The canonical SMILES for N-[3-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide is C/N=C(/NCCOc1cccc(NC(C)=O)c1)NCCc1ccccc1F.
What is the InChIKey of N-[3-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide?
The InChIKey is AJGFULSGWCAIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2/c1-15(26)25-17-7-5-8-18(14-17)27-13-12-24-20(22-2)23-11-10-16-6-3-4-9-19(16)21/h3-9,14H,10-13H2,1-2H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-[3-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide?
N-[3-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide has a molecular weight of 372.44 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide is sourced from PubChem (CID 111362697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).