N-[2-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

C19H25BrFIN4O2 — CID 111604299

IUPACN-[2-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCc1ccc(Br)cc1F)NCCNC(=O)c1ccco1.I
InChIInChI=1S/C19H24BrFN4O2.HI/c1-2-22-19(25-11-10-23-18(26)17-6-4-12-27-17)24-9-3-5-14-7-8-15(20)13-16(14)21;/h4,6-8,12-13H,2-3,5,9-11H2,1H3,(H,23,26)(H2,22,24,25);1H
InChIKeyWSKYNBMUJHAVDB-UHFFFAOYSA-N
MW567.24 g/mol
LogP3.72
Rot. Bonds9

About N-[2-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

N-[2-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (PubChem CID 111604299) has the molecular formula C19H25BrFIN4O2 and a molecular weight of 567.24 g/mol. Its IUPAC name is N-[2-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
PubChem CID111604299
Molecular FormulaC19H25BrFIN4O2
Molecular Weight567.24 g/mol
Exact Mass566.02
IUPAC NameN-[2-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCc1ccc(Br)cc1F)NCCNC(=O)c1ccco1.I
InChIInChI=1S/C19H24BrFN4O2.HI/c1-2-22-19(25-11-10-23-18(26)17-6-4-12-27-17)24-9-3-5-14-7-8-15(20)13-16(14)21;/h4,6-8,12-13H,2-3,5,9-11H2,1H3,(H,23,26)(H2,22,24,25);1H
InChIKeyWSKYNBMUJHAVDB-UHFFFAOYSA-N
XLogP3.72
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.24
LogP ≤ 53.72
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

2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111604243
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111395330
N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111160628
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine
CID 111604112
N-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111943215
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111604024
N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 110941120
N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 110978304
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111604367
4-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylbutanamide
CID 111604471
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine
CID 109393270
3-[[[[3-(4-bromo-2-fluorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111604055

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (CID 111604299) is N-[2-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\CCCc1ccc(Br)cc1F)NCCNC(=O)c1ccco1.I.
What is the InChIKey of N-[2-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The InChIKey is WSKYNBMUJHAVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrFN4O2.HI/c1-2-22-19(25-11-10-23-18(26)17-6-4-12-27-17)24-9-3-5-14-7-8-15(20)13-16(14)21;/h4,6-8,12-13H,2-3,5,9-11H2,1H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of N-[2-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
N-[2-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide has a molecular weight of 567.24 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111604299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).