N-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide

C20H25FN4O — CID 111266055

IUPACN-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
SMILESC/N=C(\NCCC(=O)N(C)Cc1ccccc1)NCc1ccccc1F
InChIInChI=1S/C20H25FN4O/c1-22-20(24-14-17-10-6-7-11-18(17)21)23-13-12-19(26)25(2)15-16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyXTHKWYJXRYJFSO-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.54
Rot. Bonds7

About N-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide

N-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide (PubChem CID 111266055) has the molecular formula C20H25FN4O and a molecular weight of 356.45 g/mol. Its IUPAC name is N-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide.

Molecular Properties

Compound NameN-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
PubChem CID111266055
Molecular FormulaC20H25FN4O
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC NameN-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
SMILESC/N=C(\NCCC(=O)N(C)Cc1ccccc1)NCc1ccccc1F
InChIInChI=1S/C20H25FN4O/c1-22-20(24-14-17-10-6-7-11-18(17)21)23-13-12-19(26)25(2)15-16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyXTHKWYJXRYJFSO-UHFFFAOYSA-N
XLogP2.54
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.54
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

N-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111266054
N-benzyl-3-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111846788
N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide
CID 111134571
N-benzyl-N-methyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111690476
4-[[[N-[3-[benzyl(methyl)amino]-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875280
N-benzyl-N-methyl-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111267971
N-benzyl-N-methyl-3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110969789
N-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111896983
N-benzyl-N-methyl-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111893999
N-benzyl-N-methyl-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide;hydroiodide
CID 110981764
N-benzyl-N-methyl-3-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]propanamide
CID 110949232
N-benzyl-N-methyl-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111610703

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
The IUPAC name of N-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide (CID 111266055) is N-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide.
What is the SMILES notation for N-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
The canonical SMILES for N-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide is C/N=C(\NCCC(=O)N(C)Cc1ccccc1)NCc1ccccc1F.
What is the InChIKey of N-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
The InChIKey is XTHKWYJXRYJFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-22-20(24-14-17-10-6-7-11-18(17)21)23-13-12-19(26)25(2)15-16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3,(H2,22,23,24).
What are the key properties of N-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
N-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide has a molecular weight of 356.45 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide is sourced from PubChem (CID 111266055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).