2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide

C16H21FN6O — CID 111954643

IUPAC2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
SMILESCCN/C(=N\Cc1ccnn1C)NCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C16H21FN6O/c1-3-18-16(19-10-14-7-8-21-23(14)2)20-11-15(24)22-13-6-4-5-12(17)9-13/h4-9H,3,10-11H2,1-2H3,(H,22,24)(H2,18,19,20)
InChIKeyQTIYUCFZNNAFBU-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.25
Rot. Bonds6

About 2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide

2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide (PubChem CID 111954643) has the molecular formula C16H21FN6O and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
PubChem CID111954643
Molecular FormulaC16H21FN6O
Molecular Weight332.38 g/mol
Exact Mass332.18
IUPAC Name2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
SMILESCCN/C(=N\Cc1ccnn1C)NCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C16H21FN6O/c1-3-18-16(19-10-14-7-8-21-23(14)2)20-11-15(24)22-13-6-4-5-12(17)9-13/h4-9H,3,10-11H2,1-2H3,(H,22,24)(H2,18,19,20)
InChIKeyQTIYUCFZNNAFBU-UHFFFAOYSA-N
XLogP1.25
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.25
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'}

Analyze 2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-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-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111902535
2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111590706
2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111216379
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954458
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111846352
N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111955606
2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111705186
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
N-ethyl-2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]acetamide
CID 43401714
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111231448
N-(3-ethylphenyl)-2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111956198
2-[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364702

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide (CID 111954643) is 2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide is CCN/C(=N\Cc1ccnn1C)NCC(=O)Nc1cccc(F)c1.
What is the InChIKey of 2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide?
The InChIKey is QTIYUCFZNNAFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6O/c1-3-18-16(19-10-14-7-8-21-23(14)2)20-11-15(24)22-13-6-4-5-12(17)9-13/h4-9H,3,10-11H2,1-2H3,(H,22,24)(H2,18,19,20).
What are the key properties of 2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide?
2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide has a molecular weight of 332.38 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 111954643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).