N-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide

C20H25ClFIN4O — CID 111293486

IUPACN-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)Cc1cccc(F)c1)N(C)Cc1ccc(Cl)cc1.I
InChIInChI=1S/C20H24ClFN4O.HI/c1-23-20(26(2)14-15-6-8-17(21)9-7-15)25-11-10-24-19(27)13-16-4-3-5-18(22)12-16;/h3-9,12H,10-11,13-14H2,1-2H3,(H,23,25)(H,24,27);1H
InChIKeyXVVKVAHEMXDKRU-UHFFFAOYSA-N
MW518.80 g/mol
LogP3.46
Rot. Bonds7

About N-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide

N-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide (PubChem CID 111293486) has the molecular formula C20H25ClFIN4O and a molecular weight of 518.80 g/mol. Its IUPAC name is N-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
PubChem CID111293486
Molecular FormulaC20H25ClFIN4O
Molecular Weight518.80 g/mol
Exact Mass518.07
IUPAC NameN-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)Cc1cccc(F)c1)N(C)Cc1ccc(Cl)cc1.I
InChIInChI=1S/C20H24ClFN4O.HI/c1-23-20(26(2)14-15-6-8-17(21)9-7-15)25-11-10-24-19(27)13-16-4-3-5-18(22)12-16;/h3-9,12H,10-11,13-14H2,1-2H3,(H,23,25)(H,24,27);1H
InChIKeyXVVKVAHEMXDKRU-UHFFFAOYSA-N
XLogP3.46
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.80
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N-[2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111274632
2-chloro-N-[2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 111286143
3-fluoro-N-[2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-4-methylbenzamide;hydroiodide
CID 111285410
3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide
CID 111285185
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 109422918
3-[2-(3-fluorophenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111286469
3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111285406
N-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]ethyl]-2-(3-fluorophenyl)acetamide
CID 113067077
N-[2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111286012
methyl 4-[2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111285788
1-[(4-chlorophenyl)methyl]-3-(2-methoxyethyl)-1,2-dimethylguanidine;hydroiodide
CID 111294068
N-[2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111306707

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of N-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide (CID 111293486) is N-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for N-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide is C/N=C(\NCCNC(=O)Cc1cccc(F)c1)N(C)Cc1ccc(Cl)cc1.I.
What is the InChIKey of N-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?
The InChIKey is XVVKVAHEMXDKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O.HI/c1-23-20(26(2)14-15-6-8-17(21)9-7-15)25-11-10-24-19(27)13-16-4-3-5-18(22)12-16;/h3-9,12H,10-11,13-14H2,1-2H3,(H,23,25)(H,24,27);1H.
What are the key properties of N-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?
N-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide has a molecular weight of 518.80 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111293486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).