N-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide

C7H13F3N4O2 — CID 103369615

IUPACN-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide
SMILESCNC(=O)CNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C7H13F3N4O2/c1-12-5(15)3-13-2-4(6(11)14-16)7(8,9)10/h4,13,16H,2-3H2,1H3,(H2,11,14)(H,12,15)
InChIKeyCHRWNIOQVBWVBW-UHFFFAOYSA-N
MW242.20 g/mol
LogP-0.75
Rot. Bonds5

About N-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide

N-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide (PubChem CID 103369615) has the molecular formula C7H13F3N4O2 and a molecular weight of 242.20 g/mol. Its IUPAC name is N-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide.

Molecular Properties

Compound NameN-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide
PubChem CID103369615
Molecular FormulaC7H13F3N4O2
Molecular Weight242.20 g/mol
Exact Mass242.10
IUPAC NameN-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide
SMILESCNC(=O)CNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C7H13F3N4O2/c1-12-5(15)3-13-2-4(6(11)14-16)7(8,9)10/h4,13,16H,2-3H2,1H3,(H2,11,14)(H,12,15)
InChIKeyCHRWNIOQVBWVBW-UHFFFAOYSA-N
XLogP-0.75
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide?
The IUPAC name of N-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide (CID 103369615) is N-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide.
What is the SMILES notation for N-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide?
The canonical SMILES for N-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide is CNC(=O)CNCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of N-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide?
The InChIKey is CHRWNIOQVBWVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N4O2/c1-12-5(15)3-13-2-4(6(11)14-16)7(8,9)10/h4,13,16H,2-3H2,1H3,(H2,11,14)(H,12,15).
What are the key properties of N-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide?
N-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide has a molecular weight of 242.20 g/mol, XLogP of -0.75, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide is sourced from PubChem (CID 103369615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).