2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide

C17H28FIN4O — CID 110978082

IUPAC2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)Cc1ccc(F)cc1)NCCC(C)C.I
InChIInChI=1S/C17H27FN4O.HI/c1-13(2)8-9-21-17(19-3)22-11-10-20-16(23)12-14-4-6-15(18)7-5-14;/h4-7,13H,8-12H2,1-3H3,(H,20,23)(H2,19,21,22);1H
InChIKeyQYMCLUTZNLQJSY-UHFFFAOYSA-N
MW450.34 g/mol
LogP2.31
Rot. Bonds8

About 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide

2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 110978082) has the molecular formula C17H28FIN4O and a molecular weight of 450.34 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
PubChem CID110978082
Molecular FormulaC17H28FIN4O
Molecular Weight450.34 g/mol
Exact Mass450.13
IUPAC Name2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)Cc1ccc(F)cc1)NCCC(C)C.I
InChIInChI=1S/C17H27FN4O.HI/c1-13(2)8-9-21-17(19-3)22-11-10-20-16(23)12-14-4-6-15(18)7-5-14;/h4-7,13H,8-12H2,1-3H3,(H,20,23)(H2,19,21,22);1H
InChIKeyQYMCLUTZNLQJSY-UHFFFAOYSA-N
XLogP2.31
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 52.31
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 110948847
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111135561
N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111385169
N-(4-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide
CID 110977953
2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111682849
2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111310924
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]acetamide
CID 111673748
2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111682850
3-(4-fluorophenyl)-N-(3-methylbutyl)propanamide
CID 56919846
2-(4-fluorophenyl)-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111652307
2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]acetamide
CID 111203188
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111523478

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The IUPAC name of 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 110978082) is 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide is C/N=C(/NCCNC(=O)Cc1ccc(F)cc1)NCCC(C)C.I.
What is the InChIKey of 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The InChIKey is QYMCLUTZNLQJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O.HI/c1-13(2)8-9-21-17(19-3)22-11-10-20-16(23)12-14-4-6-15(18)7-5-14;/h4-7,13H,8-12H2,1-3H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 450.34 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 110978082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).