2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide;hydroiodide

C14H22FIN4O — CID 110965527

IUPAC2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1cccc(F)c1)NC(C)(C)C.I
InChIInChI=1S/C14H21FN4O.HI/c1-14(2,3)19-13(16-4)17-9-12(20)18-11-7-5-6-10(15)8-11;/h5-8H,9H2,1-4H3,(H,18,20)(H2,16,17,19);1H
InChIKeyHEFWQYSRVVQOSV-UHFFFAOYSA-N
MW408.26 g/mol
LogP2.35
Rot. Bonds3

About 2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide;hydroiodide

2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide;hydroiodide (PubChem CID 110965527) has the molecular formula C14H22FIN4O and a molecular weight of 408.26 g/mol. Its IUPAC name is 2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide;hydroiodide
PubChem CID110965527
Molecular FormulaC14H22FIN4O
Molecular Weight408.26 g/mol
Exact Mass408.08
IUPAC Name2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1cccc(F)c1)NC(C)(C)C.I
InChIInChI=1S/C14H21FN4O.HI/c1-14(2,3)19-13(16-4)17-9-12(20)18-11-7-5-6-10(15)8-11;/h5-8H,9H2,1-4H3,(H,18,20)(H2,16,17,19);1H
InChIKeyHEFWQYSRVVQOSV-UHFFFAOYSA-N
XLogP2.35
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

N-(3-fluorophenyl)-2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110981152
N-(3-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110977956
2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide
CID 111150888
N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]acetamide
CID 110948718
N-(3-fluorophenyl)-2-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111245387
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 110965529
N-(3-fluorophenyl)-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111892650
N-(3-fluorophenyl)-2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111266863
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111240744
2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111876178
2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111854104
N-(3-fluorophenyl)-2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetamide
CID 111343175

Frequently Asked Questions

What is the IUPAC name of 2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide;hydroiodide (CID 110965527) is 2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide;hydroiodide is C/N=C(/NCC(=O)Nc1cccc(F)c1)NC(C)(C)C.I.
What is the InChIKey of 2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The InChIKey is HEFWQYSRVVQOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O.HI/c1-14(2,3)19-13(16-4)17-9-12(20)18-11-7-5-6-10(15)8-11;/h5-8H,9H2,1-4H3,(H,18,20)(H2,16,17,19);1H.
What are the key properties of 2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide;hydroiodide has a molecular weight of 408.26 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 110965527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).