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

C16H25FIN3O2 — CID 111285020

IUPACethyl 4-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCCN/C(=N\C)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C16H24FN3O2.HI/c1-4-22-15(21)9-6-10-19-16(18-2)20(3)12-13-7-5-8-14(17)11-13;/h5,7-8,11H,4,6,9-10,12H2,1-3H3,(H,18,19);1H
InChIKeyZCLMIJYVXNPJEW-UHFFFAOYSA-N
MW437.30 g/mol
LogP2.79
Rot. Bonds7

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

ethyl 4-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide (PubChem CID 111285020) has the molecular formula C16H25FIN3O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is ethyl 4-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide
PubChem CID111285020
Molecular FormulaC16H25FIN3O2
Molecular Weight437.30 g/mol
Exact Mass437.10
IUPAC Nameethyl 4-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCCN/C(=N\C)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C16H24FN3O2.HI/c1-4-22-15(21)9-6-10-19-16(18-2)20(3)12-13-7-5-8-14(17)11-13;/h5,7-8,11H,4,6,9-10,12H2,1-3H3,(H,18,19);1H
InChIKeyZCLMIJYVXNPJEW-UHFFFAOYSA-N
XLogP2.79
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
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

ethyl 4-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111305190
ethyl 4-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]butanoate
CID 111286057
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine
CID 111285287
ethyl 4-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butanoate
CID 111299575
ethyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111394757
3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide
CID 111285185
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111285817
3-[7-(dimethylamino)heptyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111285230
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
3-[3-(cyclopropylmethoxy)propyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111285372
3-fluoro-N-[2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-4-methylbenzamide;hydroiodide
CID 111285410

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide?
The IUPAC name of ethyl 4-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide (CID 111285020) is ethyl 4-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide is CCOC(=O)CCCN/C(=N\C)N(C)Cc1cccc(F)c1.I.
What is the InChIKey of ethyl 4-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide?
The InChIKey is ZCLMIJYVXNPJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O2.HI/c1-4-22-15(21)9-6-10-19-16(18-2)20(3)12-13-7-5-8-14(17)11-13;/h5,7-8,11H,4,6,9-10,12H2,1-3H3,(H,18,19);1H.
What are the key properties of ethyl 4-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide?
ethyl 4-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide has a molecular weight of 437.30 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide is sourced from PubChem (CID 111285020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).