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

C20H28FIN4O2 — CID 111625271

IUPACN-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1cccc(F)c1)NCCNC(=O)c1ccco1.I
InChIInChI=1S/C20H27FN4O2.HI/c1-4-22-19(24-11-10-23-18(26)17-9-6-12-27-17)25-14-20(2,3)15-7-5-8-16(21)13-15;/h5-9,12-13H,4,10-11,14H2,1-3H3,(H,23,26)(H2,22,24,25);1H
InChIKeyQPVAHUUYJPPYOL-UHFFFAOYSA-N
MW502.37 g/mol
LogP3.30
Rot. Bonds8

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

N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (PubChem CID 111625271) has the molecular formula C20H28FIN4O2 and a molecular weight of 502.37 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
PubChem CID111625271
Molecular FormulaC20H28FIN4O2
Molecular Weight502.37 g/mol
Exact Mass502.12
IUPAC NameN-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1cccc(F)c1)NCCNC(=O)c1ccco1.I
InChIInChI=1S/C20H27FN4O2.HI/c1-4-22-19(24-11-10-23-18(26)17-9-6-12-27-17)25-14-20(2,3)15-7-5-8-16(21)13-15;/h5-9,12-13H,4,10-11,14H2,1-3H3,(H,23,26)(H2,22,24,25);1H
InChIKeyQPVAHUUYJPPYOL-UHFFFAOYSA-N
XLogP3.30
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.37
LogP ≤ 53.30
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-ethyl-N'-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111948380
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111395330
N-[2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111625252
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111672329
methyl 6-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111625405
1-(2-ethoxyethyl)-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111625670
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine
CID 111624782
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111420326
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111624865
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111624903
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111625741
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111625465

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (CID 111625271) is N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\CC(C)(C)c1cccc(F)c1)NCCNC(=O)c1ccco1.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The InChIKey is QPVAHUUYJPPYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2.HI/c1-4-22-19(24-11-10-23-18(26)17-9-6-12-27-17)25-14-20(2,3)15-7-5-8-16(21)13-15;/h5-9,12-13H,4,10-11,14H2,1-3H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide has a molecular weight of 502.37 g/mol, XLogP of 3.30, 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)-2-methylpropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111625271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).