3-[[2-[[amino-(methylcarbamoylamino)methylidene]amino]acetyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

C14H16F3N5O6 — CID 171351235

IUPAC3-[[2-[[amino-(methylcarbamoylamino)methylidene]amino]acetyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCNC(=O)N/C(N)=N/CC(=O)Nc1cccc(C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15N5O4.C2HF3O2/c1-14-12(21)17-11(13)15-6-9(18)16-8-4-2-3-7(5-8)10(19)20;3-2(4,5)1(6)7/h2-5H,6H2,1H3,(H,16,18)(H,19,20)(H4,13,14,15,17,21);(H,6,7)
InChIKeyRWGBJIFEYPWQFY-UHFFFAOYSA-N
MW407.31 g/mol
LogP0.20
Rot. Bonds4

About 3-[[2-[[amino-(methylcarbamoylamino)methylidene]amino]acetyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

3-[[2-[[amino-(methylcarbamoylamino)methylidene]amino]acetyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171351235) has the molecular formula C14H16F3N5O6 and a molecular weight of 407.31 g/mol. Its IUPAC name is 3-[[2-[[amino-(methylcarbamoylamino)methylidene]amino]acetyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[2-[[amino-(methylcarbamoylamino)methylidene]amino]acetyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID171351235
Molecular FormulaC14H16F3N5O6
Molecular Weight407.31 g/mol
Exact Mass407.11
IUPAC Name3-[[2-[[amino-(methylcarbamoylamino)methylidene]amino]acetyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCNC(=O)N/C(N)=N/CC(=O)Nc1cccc(C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15N5O4.C2HF3O2/c1-14-12(21)17-11(13)15-6-9(18)16-8-4-2-3-7(5-8)10(19)20;3-2(4,5)1(6)7/h2-5H,6H2,1H3,(H,16,18)(H,19,20)(H4,13,14,15,17,21);(H,6,7)
InChIKeyRWGBJIFEYPWQFY-UHFFFAOYSA-N
XLogP0.20
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.31
LogP ≤ 50.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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

2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-nitrophenyl)acetamide;2,2,2-trifluoroacetic acid
CID 171358598
2-[[amino-(tert-butylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111089389
2-[[amino(anilino)methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 110917022
3-[(3-amino-3-methylbutanoyl)amino]benzoic acid
CID 64677151
3-(trifluoromethylcarbamoylamino)benzoic acid
CID 108865792
3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride
CID 67825046
2-[[amino-(3-ethylanilino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111089416
3-[(4-amino-3-methylbutanoyl)amino]benzoic acid
CID 81087394
2-[[amino-(3-phenoxyanilino)methylidene]amino]-N-phenylacetamide
CID 111599308
3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
CID 28778973
3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid
CID 79805170
3-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoic acid
CID 108795529

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[amino-(methylcarbamoylamino)methylidene]amino]acetyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[2-[[amino-(methylcarbamoylamino)methylidene]amino]acetyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 171351235) is 3-[[2-[[amino-(methylcarbamoylamino)methylidene]amino]acetyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[2-[[amino-(methylcarbamoylamino)methylidene]amino]acetyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[2-[[amino-(methylcarbamoylamino)methylidene]amino]acetyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is CNC(=O)N/C(N)=N/CC(=O)Nc1cccc(C(=O)O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[2-[[amino-(methylcarbamoylamino)methylidene]amino]acetyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RWGBJIFEYPWQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O4.C2HF3O2/c1-14-12(21)17-11(13)15-6-9(18)16-8-4-2-3-7(5-8)10(19)20;3-2(4,5)1(6)7/h2-5H,6H2,1H3,(H,16,18)(H,19,20)(H4,13,14,15,17,21);(H,6,7).
What are the key properties of 3-[[2-[[amino-(methylcarbamoylamino)methylidene]amino]acetyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
3-[[2-[[amino-(methylcarbamoylamino)methylidene]amino]acetyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 407.31 g/mol, XLogP of 0.20, 4 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[amino-(methylcarbamoylamino)methylidene]amino]acetyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171351235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).