N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

C18H24FIN4O2 — CID 111395330

IUPACN-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCc1cccc(F)c1)NCCNC(=O)c1ccco1.I
InChIInChI=1S/C18H23FN4O2.HI/c1-2-20-18(22-9-8-14-5-3-6-15(19)13-14)23-11-10-21-17(24)16-7-4-12-25-16;/h3-7,12-13H,2,8-11H2,1H3,(H,21,24)(H2,20,22,23);1H
InChIKeyJKQCIWGXYSZVMI-UHFFFAOYSA-N
MW474.32 g/mol
LogP2.56
Rot. Bonds8

About N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (PubChem CID 111395330) has the molecular formula C18H24FIN4O2 and a molecular weight of 474.32 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
PubChem CID111395330
Molecular FormulaC18H24FIN4O2
Molecular Weight474.32 g/mol
Exact Mass474.09
IUPAC NameN-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCc1cccc(F)c1)NCCNC(=O)c1ccco1.I
InChIInChI=1S/C18H23FN4O2.HI/c1-2-20-18(22-9-8-14-5-3-6-15(19)13-14)23-11-10-21-17(24)16-7-4-12-25-16;/h3-7,12-13H,2,8-11H2,1H3,(H,21,24)(H2,20,22,23);1H
InChIKeyJKQCIWGXYSZVMI-UHFFFAOYSA-N
XLogP2.56
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 52.56
H-Bond Donors ≤ 53
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

N-[2-[[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111214314
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111625271
N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 110978304
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111396091
N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111246119
N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 110941120
N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111160628
N-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111943215
N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111361370
N-[2-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111604299
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111395835
tert-butyl N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111396127

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (CID 111395330) is N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\CCc1cccc(F)c1)NCCNC(=O)c1ccco1.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The InChIKey is JKQCIWGXYSZVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2.HI/c1-2-20-18(22-9-8-14-5-3-6-15(19)13-14)23-11-10-21-17(24)16-7-4-12-25-16;/h3-7,12-13H,2,8-11H2,1H3,(H,21,24)(H2,20,22,23);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide has a molecular weight of 474.32 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111395330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).