2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide

C17H17F3N4O — CID 111903449

IUPAC2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
SMILESC/N=C(\NCC(=O)Nc1ccc(F)cc1)NCc1cc(F)ccc1F
InChIInChI=1S/C17H17F3N4O/c1-21-17(22-9-11-8-13(19)4-7-15(11)20)23-10-16(25)24-14-5-2-12(18)3-6-14/h2-8H,9-10H2,1H3,(H,24,25)(H2,21,22,23)
InChIKeyHWWYKVKCCYRWCZ-UHFFFAOYSA-N
MW350.34 g/mol
LogP2.41
Rot. Bonds5

About 2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide

2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide (PubChem CID 111903449) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is 2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
PubChem CID111903449
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC Name2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
SMILESC/N=C(\NCC(=O)Nc1ccc(F)cc1)NCc1cc(F)ccc1F
InChIInChI=1S/C17H17F3N4O/c1-21-17(22-9-11-8-13(19)4-7-15(11)20)23-10-16(25)24-14-5-2-12(18)3-6-14/h2-8H,9-10H2,1H3,(H,24,25)(H2,21,22,23)
InChIKeyHWWYKVKCCYRWCZ-UHFFFAOYSA-N
XLogP2.41
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.41
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'}

Analyze 2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide
CID 111903205
2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111902642
N-(5-bromo-2-methylphenyl)-2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111902116
N-(3-fluorophenyl)-2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111266863
2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 110953235
1-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111576801
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111785895
2-[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111197331
N-(4-fluorophenyl)-2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 110933584
N-(4-fluorophenyl)-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111251583
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111901474

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide (CID 111903449) is 2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide is C/N=C(\NCC(=O)Nc1ccc(F)cc1)NCc1cc(F)ccc1F.
What is the InChIKey of 2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide?
The InChIKey is HWWYKVKCCYRWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O/c1-21-17(22-9-11-8-13(19)4-7-15(11)20)23-10-16(25)24-14-5-2-12(18)3-6-14/h2-8H,9-10H2,1H3,(H,24,25)(H2,21,22,23).
What are the key properties of 2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide?
2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide has a molecular weight of 350.34 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 111903449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).