3-[2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C20H25FN4O — CID 111669914

IUPAC3-[2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1ccccc1F
InChIInChI=1S/C20H25FN4O/c1-22-20(24-14-17-8-4-5-10-18(17)21)23-12-11-15-7-6-9-16(13-15)19(26)25(2)3/h4-10,13H,11-12,14H2,1-3H3,(H2,22,23,24)
InChIKeyVVYVLFKZRJQMRI-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.44
Rot. Bonds6

About 3-[2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111669914) has the molecular formula C20H25FN4O and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-[2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111669914
Molecular FormulaC20H25FN4O
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name3-[2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1ccccc1F
InChIInChI=1S/C20H25FN4O/c1-22-20(24-14-17-8-4-5-10-18(17)21)23-12-11-15-7-6-9-16(13-15)19(26)25(2)3/h4-10,13H,11-12,14H2,1-3H3,(H2,22,23,24)
InChIKeyVVYVLFKZRJQMRI-UHFFFAOYSA-N
XLogP2.44
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
N,N-dimethyl-3-[2-[[N'-methyl-N-[(2-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668515
3-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669460
3-[2-[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668601
3-[2-[[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670579
N,N-dimethyl-3-[2-[[N'-methyl-N-(quinolin-8-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111670774
N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668850
N,N-dimethyl-3-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668260
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266859
3-[2-[[N-[[4-(4-fluorophenoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669872
3-[2-[[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668701
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668924

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111669914) is 3-[2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is C/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1ccccc1F.
What is the InChIKey of 3-[2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is VVYVLFKZRJQMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-22-20(24-14-17-8-4-5-10-18(17)21)23-12-11-15-7-6-9-16(13-15)19(26)25(2)3/h4-10,13H,11-12,14H2,1-3H3,(H2,22,23,24).
What are the key properties of 3-[2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 356.45 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111669914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).