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

C21H27FN4O2 — CID 111395809

IUPACN-[3-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
SMILESCCN/C(=N\CCc1cccc(F)c1)NCCOc1cccc(NC(C)=O)c1
InChIInChI=1S/C21H27FN4O2/c1-3-23-21(24-11-10-17-6-4-7-18(22)14-17)25-12-13-28-20-9-5-8-19(15-20)26-16(2)27/h4-9,14-15H,3,10-13H2,1-2H3,(H,26,27)(H2,23,24,25)
InChIKeyILOMKKVWWAERMV-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.96
Rot. Bonds9

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

N-[3-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide (PubChem CID 111395809) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is N-[3-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
PubChem CID111395809
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC NameN-[3-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
SMILESCCN/C(=N\CCc1cccc(F)c1)NCCOc1cccc(NC(C)=O)c1
InChIInChI=1S/C21H27FN4O2/c1-3-23-21(24-11-10-17-6-4-7-18(22)14-17)25-12-13-28-20-9-5-8-19(15-20)26-16(2)27/h4-9,14-15H,3,10-13H2,1-2H3,(H,26,27)(H2,23,24,25)
InChIKeyILOMKKVWWAERMV-UHFFFAOYSA-N
XLogP2.96
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.96
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-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111169428
3-[2-[[[2-(3-acetamidophenoxy)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632762
3-[2-[[ethylamino-[2-(3-fluorophenoxy)ethylamino]methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111669286
N-[3-[2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]ethoxy]phenyl]acetamide;hydroiodide
CID 110954521
N-[3-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111943840
N-[3-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111405693
N-[3-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111265831
N-[3-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111692451
N-[3-[2-[[N-ethyl-N'-[2-(2-methoxy-5-methylphenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111389064
N-[3-[2-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]ethoxy]phenyl]acetamide
CID 111171725
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-(2-methylpropyl)guanidine
CID 111180331
N-[3-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111681760

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide?
The IUPAC name of N-[3-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide (CID 111395809) is N-[3-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide?
The canonical SMILES for N-[3-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide is CCN/C(=N\CCc1cccc(F)c1)NCCOc1cccc(NC(C)=O)c1.
What is the InChIKey of N-[3-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide?
The InChIKey is ILOMKKVWWAERMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-3-23-21(24-11-10-17-6-4-7-18(22)14-17)25-12-13-28-20-9-5-8-19(15-20)26-16(2)27/h4-9,14-15H,3,10-13H2,1-2H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-[3-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide?
N-[3-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide has a molecular weight of 386.47 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide is sourced from PubChem (CID 111395809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).