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

C8H15F3N4O2 — CID 103369840

IUPACN-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
SMILESCNC(=O)C(C)NCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C8H15F3N4O2/c1-4(7(16)13-2)14-3-5(6(12)15-17)8(9,10)11/h4-5,14,17H,3H2,1-2H3,(H2,12,15)(H,13,16)
InChIKeyDLCABPZGHZRRIY-UHFFFAOYSA-N
MW256.23 g/mol
LogP-0.36
Rot. Bonds5

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

N-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide (PubChem CID 103369840) has the molecular formula C8H15F3N4O2 and a molecular weight of 256.23 g/mol. Its IUPAC name is N-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide.

Molecular Properties

Compound NameN-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
PubChem CID103369840
Molecular FormulaC8H15F3N4O2
Molecular Weight256.23 g/mol
Exact Mass256.11
IUPAC NameN-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
SMILESCNC(=O)C(C)NCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C8H15F3N4O2/c1-4(7(16)13-2)14-3-5(6(12)15-17)8(9,10)11/h4-5,14,17H,3H2,1-2H3,(H2,12,15)(H,13,16)
InChIKeyDLCABPZGHZRRIY-UHFFFAOYSA-N
XLogP-0.36
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 5-0.36
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]propanamide?
The IUPAC name of N-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide (CID 103369840) is N-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide.
What is the SMILES notation for N-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
The canonical SMILES for N-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide is CNC(=O)C(C)NCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of N-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
The InChIKey is DLCABPZGHZRRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N4O2/c1-4(7(16)13-2)14-3-5(6(12)15-17)8(9,10)11/h4-5,14,17H,3H2,1-2H3,(H2,12,15)(H,13,16).
What are the key properties of N-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
N-methyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide has a molecular weight of 256.23 g/mol, XLogP of -0.36, 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]propanamide is sourced from PubChem (CID 103369840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).