N-(2-amino-2-oxoethyl)-4-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

C19H22FN5O2 — CID 111266189

IUPACN-(2-amino-2-oxoethyl)-4-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(=O)NCC(N)=O)cc1)NCc1ccccc1F
InChIInChI=1S/C19H22FN5O2/c1-22-19(25-11-15-4-2-3-5-16(15)20)24-10-13-6-8-14(9-7-13)18(27)23-12-17(21)26/h2-9H,10-12H2,1H3,(H2,21,26)(H,23,27)(H2,22,24,25)
InChIKeyVYSQBRJQWXYRPY-UHFFFAOYSA-N
MW371.42 g/mol
LogP0.91
Rot. Bonds7

About N-(2-amino-2-oxoethyl)-4-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

N-(2-amino-2-oxoethyl)-4-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 111266189) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
PubChem CID111266189
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(=O)NCC(N)=O)cc1)NCc1ccccc1F
InChIInChI=1S/C19H22FN5O2/c1-22-19(25-11-15-4-2-3-5-16(15)20)24-10-13-6-8-14(9-7-13)18(27)23-12-17(21)26/h2-9H,10-12H2,1H3,(H2,21,26)(H,23,27)(H2,22,24,25)
InChIKeyVYSQBRJQWXYRPY-UHFFFAOYSA-N
XLogP0.91
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-(2-amino-2-oxoethyl)-4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111864802
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111264797
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111420190
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111899664
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide
CID 111000287
1-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181261
3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111266271
2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111265662
N-(2-amino-2-oxoethyl)-4-[[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111683671
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111266624
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111204119
N-(2-amino-2-oxoethyl)-4-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110989612

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (CID 111266189) is N-(2-amino-2-oxoethyl)-4-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is C/N=C(/NCc1ccc(C(=O)NCC(N)=O)cc1)NCc1ccccc1F.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is VYSQBRJQWXYRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2/c1-22-19(25-11-15-4-2-3-5-16(15)20)24-10-13-6-8-14(9-7-13)18(27)23-12-17(21)26/h2-9H,10-12H2,1H3,(H2,21,26)(H,23,27)(H2,22,24,25).
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
N-(2-amino-2-oxoethyl)-4-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 371.42 g/mol, XLogP of 0.91, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111266189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).