N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C20H26FIN4O — CID 111306472

IUPACN-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1ccc(CN/C(=N/C)N(C)Cc2ccc(F)cc2)cc1.I
InChIInChI=1S/C20H25FN4O.HI/c1-4-23-19(26)17-9-5-15(6-10-17)13-24-20(22-2)25(3)14-16-7-11-18(21)12-8-16;/h5-12H,4,13-14H2,1-3H3,(H,22,24)(H,23,26);1H
InChIKeyIPAJOFCSAVDDQJ-UHFFFAOYSA-N
MW484.36 g/mol
LogP3.40
Rot. Bonds6

About N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111306472) has the molecular formula C20H26FIN4O and a molecular weight of 484.36 g/mol. Its IUPAC name is N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111306472
Molecular FormulaC20H26FIN4O
Molecular Weight484.36 g/mol
Exact Mass484.11
IUPAC NameN-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1ccc(CN/C(=N/C)N(C)Cc2ccc(F)cc2)cc1.I
InChIInChI=1S/C20H25FN4O.HI/c1-4-23-19(26)17-9-5-15(6-10-17)13-24-20(22-2)25(3)14-16-7-11-18(21)12-8-16;/h5-12H,4,13-14H2,1-3H3,(H,22,24)(H,23,26);1H
InChIKeyIPAJOFCSAVDDQJ-UHFFFAOYSA-N
XLogP3.40
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.36
LogP ≤ 53.40
H-Bond Donors ≤ 52
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

4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111298816
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 110950335
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110950336
4-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111287652
N-[2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111306707
N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111230883
1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200
4-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111294311
3-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111307884
3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111288880
3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111298841
1-[(4-fluorophenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 119132073

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111306472) is N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is CCNC(=O)c1ccc(CN/C(=N/C)N(C)Cc2ccc(F)cc2)cc1.I.
What is the InChIKey of N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is IPAJOFCSAVDDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O.HI/c1-4-23-19(26)17-9-5-15(6-10-17)13-24-20(22-2)25(3)14-16-7-11-18(21)12-8-16;/h5-12H,4,13-14H2,1-3H3,(H,22,24)(H,23,26);1H.
What are the key properties of N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 484.36 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111306472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).