N-[2-[[N-ethyl-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide

C20H26FIN4O2 — CID 111229140

IUPACN-[2-[[N-ethyl-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(F)cc1)NCCNC(=O)c1ccc(O)cc1.I
InChIInChI=1S/C20H25FN4O2.HI/c1-2-22-20(24-12-11-15-3-7-17(21)8-4-15)25-14-13-23-19(27)16-5-9-18(26)10-6-16;/h3-10,26H,2,11-14H2,1H3,(H,23,27)(H2,22,24,25);1H
InChIKeyXETFBKNOVXRJET-UHFFFAOYSA-N
MW500.36 g/mol
LogP2.68
Rot. Bonds8

About N-[2-[[N-ethyl-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide

N-[2-[[N-ethyl-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide (PubChem CID 111229140) has the molecular formula C20H26FIN4O2 and a molecular weight of 500.36 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide
PubChem CID111229140
Molecular FormulaC20H26FIN4O2
Molecular Weight500.36 g/mol
Exact Mass500.11
IUPAC NameN-[2-[[N-ethyl-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(F)cc1)NCCNC(=O)c1ccc(O)cc1.I
InChIInChI=1S/C20H25FN4O2.HI/c1-2-22-20(24-12-11-15-3-7-17(21)8-4-15)25-14-13-23-19(27)16-5-9-18(26)10-6-16;/h3-10,26H,2,11-14H2,1H3,(H,23,27)(H2,22,24,25);1H
InChIKeyXETFBKNOVXRJET-UHFFFAOYSA-N
XLogP2.68
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.36
LogP ≤ 52.68
H-Bond Donors ≤ 54
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

1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine
CID 110924914
N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111361242
N-[3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111231054
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111794182
N-ethyl-4-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111228691
N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111351181
N-[2-[[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111214316
N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 109471798
N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111361491
N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111209649
N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111231110
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111230766

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide (CID 111229140) is N-[2-[[N-ethyl-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide is CCN/C(=N\CCc1ccc(F)cc1)NCCNC(=O)c1ccc(O)cc1.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide?
The InChIKey is XETFBKNOVXRJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2.HI/c1-2-22-20(24-12-11-15-3-7-17(21)8-4-15)25-14-13-23-19(27)16-5-9-18(26)10-6-16;/h3-10,26H,2,11-14H2,1H3,(H,23,27)(H2,22,24,25);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide?
N-[2-[[N-ethyl-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide has a molecular weight of 500.36 g/mol, XLogP of 2.68, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide is sourced from PubChem (CID 111229140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).