N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide

C21H23FN6O — CID 111877623

IUPACN-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
SMILESC/N=C(\NCc1cccc(F)c1)NCc1cccc(NC(=O)Cn2cccn2)c1
InChIInChI=1S/C21H23FN6O/c1-23-21(24-13-16-5-2-7-18(22)11-16)25-14-17-6-3-8-19(12-17)27-20(29)15-28-10-4-9-26-28/h2-12H,13-15H2,1H3,(H,27,29)(H2,23,24,25)
InChIKeyQOHYEXZVIPYORE-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.53
Rot. Bonds7

About N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide

N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide (PubChem CID 111877623) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide.

Molecular Properties

Compound NameN-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
PubChem CID111877623
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC NameN-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
SMILESC/N=C(\NCc1cccc(F)c1)NCc1cccc(NC(=O)Cn2cccn2)c1
InChIInChI=1S/C21H23FN6O/c1-23-21(24-13-16-5-2-7-18(22)11-16)25-14-17-6-3-8-19(12-17)27-20(29)15-28-10-4-9-26-28/h2-12H,13-15H2,1H3,(H,27,29)(H2,23,24,25)
InChIKeyQOHYEXZVIPYORE-UHFFFAOYSA-N
XLogP2.53
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 110955024
N-[3-[[[N-[2-(4-ethylphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 109464690
N-[3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111888861
N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111876256
N-[3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111324532
N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111633066
N-[3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111401211
N-[3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111320171
N-[3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111139608
N-[3-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111947664
N-[3-[[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111557859
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111875848

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The IUPAC name of N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide (CID 111877623) is N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide.
What is the SMILES notation for N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The canonical SMILES for N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide is C/N=C(\NCc1cccc(F)c1)NCc1cccc(NC(=O)Cn2cccn2)c1.
What is the InChIKey of N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The InChIKey is QOHYEXZVIPYORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-23-21(24-13-16-5-2-7-18(22)11-16)25-14-17-6-3-8-19(12-17)27-20(29)15-28-10-4-9-26-28/h2-12H,13-15H2,1H3,(H,27,29)(H2,23,24,25).
What are the key properties of N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide has a molecular weight of 394.45 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide is sourced from PubChem (CID 111877623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).