2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide

C17H22FIN4O2 — CID 111307329

IUPAC2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCc1ccco1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C17H21FN4O2.HI/c1-19-17(22(2)12-13-5-7-14(18)8-6-13)21-11-16(23)20-10-15-4-3-9-24-15;/h3-9H,10-12H2,1-2H3,(H,19,21)(H,20,23);1H
InChIKeyYEUDNNDEUBCJGW-UHFFFAOYSA-N
MW460.29 g/mol
LogP2.36
Rot. Bonds6

About 2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide

2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide (PubChem CID 111307329) has the molecular formula C17H22FIN4O2 and a molecular weight of 460.29 g/mol. Its IUPAC name is 2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
PubChem CID111307329
Molecular FormulaC17H22FIN4O2
Molecular Weight460.29 g/mol
Exact Mass460.08
IUPAC Name2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCc1ccco1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C17H21FN4O2.HI/c1-19-17(22(2)12-13-5-7-14(18)8-6-13)21-11-16(23)20-10-15-4-3-9-24-15;/h3-9H,10-12H2,1-2H3,(H,19,21)(H,20,23);1H
InChIKeyYEUDNNDEUBCJGW-UHFFFAOYSA-N
XLogP2.36
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.29
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111299214
2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111294798
2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111158100
N-(furan-2-ylmethyl)-2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide
CID 111281997
1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292900
2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111306799
1-[(4-fluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea
CID 2444352
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111287908
2-[[N-(furan-2-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide
CID 119132289
1-[(4-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111307325
N-(4-fluorophenyl)-2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 110933584
1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide (CID 111307329) is 2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide is C/N=C(\NCC(=O)NCc1ccco1)N(C)Cc1ccc(F)cc1.I.
What is the InChIKey of 2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?
The InChIKey is YEUDNNDEUBCJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2.HI/c1-19-17(22(2)12-13-5-7-14(18)8-6-13)21-11-16(23)20-10-15-4-3-9-24-15;/h3-9H,10-12H2,1-2H3,(H,19,21)(H,20,23);1H.
What are the key properties of 2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?
2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide has a molecular weight of 460.29 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide is sourced from PubChem (CID 111307329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).