3-[2-[[N-ethyl-N'-[4-(4-fluorophenoxy)butyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

C24H34FIN4O2 — CID 111670361

IUPAC3-[2-[[N-ethyl-N'-[4-(4-fluorophenoxy)butyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\CCCCOc1ccc(F)cc1)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C24H33FN4O2.HI/c1-4-26-24(27-15-5-6-17-31-22-12-10-21(25)11-13-22)28-16-14-19-8-7-9-20(18-19)23(30)29(2)3;/h7-13,18H,4-6,14-17H2,1-3H3,(H2,26,27,28);1H
InChIKeyVPXGUUDNMWJSGP-UHFFFAOYSA-N
MW556.46 g/mol
LogP4.10
Rot. Bonds11

About 3-[2-[[N-ethyl-N'-[4-(4-fluorophenoxy)butyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

3-[2-[[N-ethyl-N'-[4-(4-fluorophenoxy)butyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111670361) has the molecular formula C24H34FIN4O2 and a molecular weight of 556.46 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[4-(4-fluorophenoxy)butyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[4-(4-fluorophenoxy)butyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111670361
Molecular FormulaC24H34FIN4O2
Molecular Weight556.46 g/mol
Exact Mass556.17
IUPAC Name3-[2-[[N-ethyl-N'-[4-(4-fluorophenoxy)butyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\CCCCOc1ccc(F)cc1)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C24H33FN4O2.HI/c1-4-26-24(27-15-5-6-17-31-22-12-10-21(25)11-13-22)28-16-14-19-8-7-9-20(18-19)23(30)29(2)3;/h7-13,18H,4-6,14-17H2,1-3H3,(H2,26,27,28);1H
InChIKeyVPXGUUDNMWJSGP-UHFFFAOYSA-N
XLogP4.10
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 54.10
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

3-[2-[[N-ethyl-N'-[4-(4-fluorophenoxy)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634351
3-[2-[[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668524
3-[2-[[N-ethyl-N'-(4-phenylmethoxybutyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670819
3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669019
3-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667855
3-[2-[[ethylamino-[2-(3-fluorophenoxy)ethylamino]methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111669286
3-[2-[[N-ethyl-N'-[3-(4-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670546
3-[2-[[N'-(5,5-dimethylhexyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668644
3-[2-[[N'-[3-(dipropylamino)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669375
3-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669460
3-[2-[[N-ethyl-N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669888
3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667885

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[4-(4-fluorophenoxy)butyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[4-(4-fluorophenoxy)butyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 111670361) is 3-[2-[[N-ethyl-N'-[4-(4-fluorophenoxy)butyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[4-(4-fluorophenoxy)butyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[4-(4-fluorophenoxy)butyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\CCCCOc1ccc(F)cc1)NCCc1cccc(C(=O)N(C)C)c1.I.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[4-(4-fluorophenoxy)butyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is VPXGUUDNMWJSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O2.HI/c1-4-26-24(27-15-5-6-17-31-22-12-10-21(25)11-13-22)28-16-14-19-8-7-9-20(18-19)23(30)29(2)3;/h7-13,18H,4-6,14-17H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 3-[2-[[N-ethyl-N'-[4-(4-fluorophenoxy)butyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
3-[2-[[N-ethyl-N'-[4-(4-fluorophenoxy)butyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 556.46 g/mol, XLogP of 4.10, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[4-(4-fluorophenoxy)butyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111670361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).