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

C15H24FIN4O — CID 110977956

IUPACN-(3-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCC(=O)Nc1cccc(F)c1.I
InChIInChI=1S/C15H23FN4O.HI/c1-11(2)7-8-18-15(17-3)19-10-14(21)20-13-6-4-5-12(16)9-13;/h4-6,9,11H,7-8,10H2,1-3H3,(H,20,21)(H2,17,18,19);1H
InChIKeyWVXPIDCMLCCOCW-UHFFFAOYSA-N
MW422.29 g/mol
LogP2.59
Rot. Bonds6

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

N-(3-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 110977956) has the molecular formula C15H24FIN4O and a molecular weight of 422.29 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID110977956
Molecular FormulaC15H24FIN4O
Molecular Weight422.29 g/mol
Exact Mass422.10
IUPAC NameN-(3-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCC(=O)Nc1cccc(F)c1.I
InChIInChI=1S/C15H23FN4O.HI/c1-11(2)7-8-18-15(17-3)19-10-14(21)20-13-6-4-5-12(16)9-13;/h4-6,9,11H,7-8,10H2,1-3H3,(H,20,21)(H2,17,18,19);1H
InChIKeyWVXPIDCMLCCOCW-UHFFFAOYSA-N
XLogP2.59
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 52.59
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-(4-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide
CID 110977953
2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide
CID 111150888
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111240744
N-(3-fluorophenyl)-2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110981152
2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 110965527
N-(3-fluorophenyl)-2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetamide
CID 111343175
N-(3-fluorophenyl)-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111194463
N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]acetamide
CID 110948718
N-(3-fluorophenyl)-2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]acetamide
CID 111416777
N-(3-fluorophenyl)-2-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111245387
N-(3-fluorophenyl)-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111892650
N-(3-fluorophenyl)-2-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111679515

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(3-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 110977956) is N-(3-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(3-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCCC(C)C)NCC(=O)Nc1cccc(F)c1.I.
What is the InChIKey of N-(3-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is WVXPIDCMLCCOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN4O.HI/c1-11(2)7-8-18-15(17-3)19-10-14(21)20-13-6-4-5-12(16)9-13;/h4-6,9,11H,7-8,10H2,1-3H3,(H,20,21)(H2,17,18,19);1H.
What are the key properties of N-(3-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide;hydroiodide?
N-(3-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 422.29 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 110977956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).