2-[[N'-[(2-fluorophenyl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C22H31FIN5O — CID 111266670

IUPAC2-[[N'-[(2-fluorophenyl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N/Cc1ccccc1F)NCCCN(C)c1ccccc1.I
InChIInChI=1S/C22H30FN5O.HI/c1-27(2)21(29)17-26-22(25-16-18-10-7-8-13-20(18)23)24-14-9-15-28(3)19-11-5-4-6-12-19;/h4-8,10-13H,9,14-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyAGVCRYSAUVASAA-UHFFFAOYSA-N
MW527.43 g/mol
LogP3.09
Rot. Bonds9

About 2-[[N'-[(2-fluorophenyl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(2-fluorophenyl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111266670) has the molecular formula C22H31FIN5O and a molecular weight of 527.43 g/mol. Its IUPAC name is 2-[[N'-[(2-fluorophenyl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(2-fluorophenyl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111266670
Molecular FormulaC22H31FIN5O
Molecular Weight527.43 g/mol
Exact Mass527.16
IUPAC Name2-[[N'-[(2-fluorophenyl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N/Cc1ccccc1F)NCCCN(C)c1ccccc1.I
InChIInChI=1S/C22H30FN5O.HI/c1-27(2)21(29)17-26-22(25-16-18-10-7-8-13-20(18)23)24-14-9-15-28(3)19-11-5-4-6-12-19;/h4-8,10-13H,9,14-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyAGVCRYSAUVASAA-UHFFFAOYSA-N
XLogP3.09
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.43
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

methyl 4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-[3-(N-methylanilino)propylamino]methylidene]amino]methyl]benzoate;hydroiodide
CID 111162340
2-[[N'-[(2-fluorophenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111770087
2-[[N-cyclopentyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841577
2-[[N-butyl-N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365089
2-[[(cyclopropylmethylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364292
2-[[N'-[(2-fluorophenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111770084
2-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111636503
1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111266619
2-[[N-[2-(2-fluorophenyl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111862846
2-[[(4-ethoxybutylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111366089
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide
CID 110033782
2-[[N'-[(2-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768195

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(2-fluorophenyl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(2-fluorophenyl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111266670) is 2-[[N'-[(2-fluorophenyl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(2-fluorophenyl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(2-fluorophenyl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)CN/C(=N/Cc1ccccc1F)NCCCN(C)c1ccccc1.I.
What is the InChIKey of 2-[[N'-[(2-fluorophenyl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is AGVCRYSAUVASAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O.HI/c1-27(2)21(29)17-26-22(25-16-18-10-7-8-13-20(18)23)24-14-9-15-28(3)19-11-5-4-6-12-19;/h4-8,10-13H,9,14-17H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 2-[[N'-[(2-fluorophenyl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-[(2-fluorophenyl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 527.43 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(2-fluorophenyl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111266670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).