2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide

C20H26FIN4O — CID 111231448

IUPAC2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCC(=O)Nc1cccc(CC)c1.I
InChIInChI=1S/C20H25FN4O.HI/c1-3-15-6-5-7-18(12-15)25-19(26)14-24-20(22-4-2)23-13-16-8-10-17(21)11-9-16;/h5-12H,3-4,13-14H2,1-2H3,(H,25,26)(H2,22,23,24);1H
InChIKeyOPMAOGHGCMLAHM-UHFFFAOYSA-N
MW484.36 g/mol
LogP3.70
Rot. Bonds7

About 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide

2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide (PubChem CID 111231448) has the molecular formula C20H26FIN4O and a molecular weight of 484.36 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
PubChem CID111231448
Molecular FormulaC20H26FIN4O
Molecular Weight484.36 g/mol
Exact Mass484.11
IUPAC Name2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCC(=O)Nc1cccc(CC)c1.I
InChIInChI=1S/C20H25FN4O.HI/c1-3-15-6-5-7-18(12-15)25-19(26)14-24-20(22-4-2)23-13-16-8-10-17(21)11-9-16;/h5-12H,3-4,13-14H2,1-2H3,(H,25,26)(H2,22,23,24);1H
InChIKeyOPMAOGHGCMLAHM-UHFFFAOYSA-N
XLogP3.70
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.36
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 109446596
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111231022
N-ethyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]acetamide
CID 111231541
2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111231734
2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide
CID 111231735
2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111902535
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111846352
2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111243446
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111231901
N-(3-ethylphenyl)-2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111014858
N-(3-ethylphenyl)-2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]acetamide
CID 111553255
2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111902536

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide (CID 111231448) is 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1)NCC(=O)Nc1cccc(CC)c1.I.
What is the InChIKey of 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide?
The InChIKey is OPMAOGHGCMLAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O.HI/c1-3-15-6-5-7-18(12-15)25-19(26)14-24-20(22-4-2)23-13-16-8-10-17(21)11-9-16;/h5-12H,3-4,13-14H2,1-2H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide?
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide has a molecular weight of 484.36 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide is sourced from PubChem (CID 111231448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).