2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(4-fluorophenyl)acetamide;hydroiodide

C17H20FIN4O — CID 110953235

IUPAC2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1ccc(F)cc1)NCc1ccccc1.I
InChIInChI=1S/C17H19FN4O.HI/c1-19-17(20-11-13-5-3-2-4-6-13)21-12-16(23)22-15-9-7-14(18)8-10-15;/h2-10H,11-12H2,1H3,(H,22,23)(H2,19,20,21);1H
InChIKeyLEQLTVJRLCABFE-UHFFFAOYSA-N
MW442.28 g/mol
LogP2.75
Rot. Bonds5

About 2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(4-fluorophenyl)acetamide;hydroiodide

2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(4-fluorophenyl)acetamide;hydroiodide (PubChem CID 110953235) has the molecular formula C17H20FIN4O and a molecular weight of 442.28 g/mol. Its IUPAC name is 2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(4-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(4-fluorophenyl)acetamide;hydroiodide
PubChem CID110953235
Molecular FormulaC17H20FIN4O
Molecular Weight442.28 g/mol
Exact Mass442.07
IUPAC Name2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1ccc(F)cc1)NCc1ccccc1.I
InChIInChI=1S/C17H19FN4O.HI/c1-19-17(20-11-13-5-3-2-4-6-13)21-12-16(23)22-15-9-7-14(18)8-10-15;/h2-10H,11-12H2,1H3,(H,22,23)(H2,19,20,21);1H
InChIKeyLEQLTVJRLCABFE-UHFFFAOYSA-N
XLogP2.75
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.28
LogP ≤ 52.75
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-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111876178
N-(4-fluorophenyl)-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111251583
N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111858024
N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111411222
N-(4-fluorophenyl)-2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 110933584
2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111903449
4-[[[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873147
2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide
CID 110953442
N-[4-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]butanamide
CID 110953088
N-(3-fluorophenyl)-2-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111245387
2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide
CID 111938995
methyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111231923

Frequently Asked Questions

What is the IUPAC name of 2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(4-fluorophenyl)acetamide;hydroiodide (CID 110953235) is 2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(4-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(4-fluorophenyl)acetamide;hydroiodide is C/N=C(/NCC(=O)Nc1ccc(F)cc1)NCc1ccccc1.I.
What is the InChIKey of 2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The InChIKey is LEQLTVJRLCABFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O.HI/c1-19-17(20-11-13-5-3-2-4-6-13)21-12-16(23)22-15-9-7-14(18)8-10-15;/h2-10H,11-12H2,1H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of 2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(4-fluorophenyl)acetamide;hydroiodide has a molecular weight of 442.28 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(4-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 110953235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).