5-[[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide

C16H20FIN4O2 — CID 111908312

IUPAC5-[[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCc1ccc(C(N)=O)o1.I
InChIInChI=1S/C16H19FN4O2.HI/c1-2-19-16(20-9-11-3-5-12(17)6-4-11)21-10-13-7-8-14(23-13)15(18)22;/h3-8H,2,9-10H2,1H3,(H2,18,22)(H2,19,20,21);1H
InChIKeyKVMIOHOFJOTPNS-UHFFFAOYSA-N
MW446.26 g/mol
LogP2.39
Rot. Bonds6

About 5-[[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide

5-[[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide (PubChem CID 111908312) has the molecular formula C16H20FIN4O2 and a molecular weight of 446.26 g/mol. Its IUPAC name is 5-[[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound Name5-[[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
PubChem CID111908312
Molecular FormulaC16H20FIN4O2
Molecular Weight446.26 g/mol
Exact Mass446.06
IUPAC Name5-[[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCc1ccc(C(N)=O)o1.I
InChIInChI=1S/C16H19FN4O2.HI/c1-2-19-16(20-9-11-3-5-12(17)6-4-11)21-10-13-7-8-14(23-13)15(18)22;/h3-8H,2,9-10H2,1H3,(H2,18,22)(H2,19,20,21);1H
InChIKeyKVMIOHOFJOTPNS-UHFFFAOYSA-N
XLogP2.39
TPSA92.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.26
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

5-[[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908382
5-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908254
5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide
CID 111908389
5-[[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111982936
4-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111902500
5-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]furan-2-carboxamide
CID 111908039
N-ethyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]acetamide
CID 111231541
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231518
N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111231110
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111782883
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111233480
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111232284

Frequently Asked Questions

What is the IUPAC name of 5-[[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of 5-[[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide (CID 111908312) is 5-[[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for 5-[[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for 5-[[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1)NCc1ccc(C(N)=O)o1.I.
What is the InChIKey of 5-[[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide?
The InChIKey is KVMIOHOFJOTPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2.HI/c1-2-19-16(20-9-11-3-5-12(17)6-4-11)21-10-13-7-8-14(23-13)15(18)22;/h3-8H,2,9-10H2,1H3,(H2,18,22)(H2,19,20,21);1H.
What are the key properties of 5-[[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide?
5-[[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide has a molecular weight of 446.26 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111908312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).