2-[[N-benzyl-N'-[(3-fluoro-5-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C20H26FIN4O2 — CID 110035128

IUPAC2-[[N-benzyl-N'-[(3-fluoro-5-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1cc(F)cc(C/N=C(\NCC(=O)N(C)C)NCc2ccccc2)c1.I
InChIInChI=1S/C20H25FN4O2.HI/c1-25(2)19(26)14-24-20(22-12-15-7-5-4-6-8-15)23-13-16-9-17(21)11-18(10-16)27-3;/h4-11H,12-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyRWMFKPJVUOTRLH-UHFFFAOYSA-N
MW500.36 g/mol
LogP2.78
Rot. Bonds7

About 2-[[N-benzyl-N'-[(3-fluoro-5-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-benzyl-N'-[(3-fluoro-5-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110035128) has the molecular formula C20H26FIN4O2 and a molecular weight of 500.36 g/mol. Its IUPAC name is 2-[[N-benzyl-N'-[(3-fluoro-5-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-benzyl-N'-[(3-fluoro-5-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110035128
Molecular FormulaC20H26FIN4O2
Molecular Weight500.36 g/mol
Exact Mass500.11
IUPAC Name2-[[N-benzyl-N'-[(3-fluoro-5-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1cc(F)cc(C/N=C(\NCC(=O)N(C)C)NCc2ccccc2)c1.I
InChIInChI=1S/C20H25FN4O2.HI/c1-25(2)19(26)14-24-20(22-12-15-7-5-4-6-8-15)23-13-16-9-17(21)11-18(10-16)27-3;/h4-11H,12-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyRWMFKPJVUOTRLH-UHFFFAOYSA-N
XLogP2.78
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.36
LogP ≤ 52.78
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'-[(3-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769992
2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364411
2-[[N-butyl-N'-[(3-fluoro-5-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110034635
2-[[N-[(4-bromophenyl)methyl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111753726
methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111162426
methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate
CID 111162427
2-[[N'-benzyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364679
2-[[N'-[(3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111251060
2-[[N'-benzyl-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045951
2-[[N'-[(3-methoxyphenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111770013
2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842850
2-[[N'-[(4-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111184007

Frequently Asked Questions

What is the IUPAC name of 2-[[N-benzyl-N'-[(3-fluoro-5-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-benzyl-N'-[(3-fluoro-5-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110035128) is 2-[[N-benzyl-N'-[(3-fluoro-5-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-benzyl-N'-[(3-fluoro-5-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-benzyl-N'-[(3-fluoro-5-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is COc1cc(F)cc(C/N=C(\NCC(=O)N(C)C)NCc2ccccc2)c1.I.
What is the InChIKey of 2-[[N-benzyl-N'-[(3-fluoro-5-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is RWMFKPJVUOTRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2.HI/c1-25(2)19(26)14-24-20(22-12-15-7-5-4-6-8-15)23-13-16-9-17(21)11-18(10-16)27-3;/h4-11H,12-14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[[N-benzyl-N'-[(3-fluoro-5-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-benzyl-N'-[(3-fluoro-5-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 500.36 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-benzyl-N'-[(3-fluoro-5-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110035128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).