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

C20H26FIN4O — CID 111361242

IUPACN-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCc1ccccc1F)NCCNC(=O)c1ccccc1.I
InChIInChI=1S/C20H25FN4O.HI/c1-2-22-20(24-13-12-16-8-6-7-11-18(16)21)25-15-14-23-19(26)17-9-4-3-5-10-17;/h3-11H,2,12-15H2,1H3,(H,23,26)(H2,22,24,25);1H
InChIKeyDGFRGULOLUOONB-UHFFFAOYSA-N
MW484.36 g/mol
LogP2.97
Rot. Bonds8

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

N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111361242) has the molecular formula C20H26FIN4O and a molecular weight of 484.36 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111361242
Molecular FormulaC20H26FIN4O
Molecular Weight484.36 g/mol
Exact Mass484.11
IUPAC NameN-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCc1ccccc1F)NCCNC(=O)c1ccccc1.I
InChIInChI=1S/C20H25FN4O.HI/c1-2-22-20(24-13-12-16-8-6-7-11-18(16)21)25-15-14-23-19(26)17-9-4-3-5-10-17;/h3-11H,2,12-15H2,1H3,(H,23,26)(H2,22,24,25);1H
InChIKeyDGFRGULOLUOONB-UHFFFAOYSA-N
XLogP2.97
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.36
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111361491
N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111361370
N-ethyl-4-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111363002
N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide
CID 110940306
3-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669460
N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111888073
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111362450
N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111693223
2-chloro-N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111882398
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111883050
1-ethyl-2-[2-(2-fluorophenyl)ethyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111361112
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111362406

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111361242) is N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\CCc1ccccc1F)NCCNC(=O)c1ccccc1.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is DGFRGULOLUOONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O.HI/c1-2-22-20(24-13-12-16-8-6-7-11-18(16)21)25-15-14-23-19(26)17-9-4-3-5-10-17;/h3-11H,2,12-15H2,1H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 484.36 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111361242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).