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

C20H26FIN4O2 — CID 111876130

IUPAC2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCC(=O)NCc1ccc(OC)cc1.I
InChIInChI=1S/C20H25FN4O2.HI/c1-3-22-20(24-13-16-5-4-6-17(21)11-16)25-14-19(26)23-12-15-7-9-18(27-2)10-8-15;/h4-11H,3,12-14H2,1-2H3,(H,23,26)(H2,22,24,25);1H
InChIKeyFJMMRIMNJLZUTP-UHFFFAOYSA-N
MW500.36 g/mol
LogP2.82
Rot. Bonds8

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

2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (PubChem CID 111876130) has the molecular formula C20H26FIN4O2 and a molecular weight of 500.36 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
PubChem CID111876130
Molecular FormulaC20H26FIN4O2
Molecular Weight500.36 g/mol
Exact Mass500.11
IUPAC Name2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCC(=O)NCc1ccc(OC)cc1.I
InChIInChI=1S/C20H25FN4O2.HI/c1-3-22-20(24-13-16-5-4-6-17(21)11-16)25-14-19(26)23-12-15-7-9-18(27-2)10-8-15;/h4-11H,3,12-14H2,1-2H3,(H,23,26)(H2,22,24,25);1H
InChIKeyFJMMRIMNJLZUTP-UHFFFAOYSA-N
XLogP2.82
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.36
LogP ≤ 52.82
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

2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111184068
2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111377802
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111844804
N-ethyl-3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111181509
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183317
methyl 5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111876996
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111184030
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111183486
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183669
1-ethyl-3-[(3-fluorophenyl)methyl]-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111877854
2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 110953544
1-ethyl-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111181237

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The IUPAC name of 2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (CID 111876130) is 2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The canonical SMILES for 2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is CCN/C(=N\Cc1cccc(F)c1)NCC(=O)NCc1ccc(OC)cc1.I.
What is the InChIKey of 2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The InChIKey is FJMMRIMNJLZUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2.HI/c1-3-22-20(24-13-16-5-4-6-17(21)11-16)25-14-19(26)23-12-15-7-9-18(27-2)10-8-15;/h4-11H,3,12-14H2,1-2H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of 2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide has a molecular weight of 500.36 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is sourced from PubChem (CID 111876130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).