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

C9H17F3N4O2 — CID 103369644

IUPACN-propyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide
SMILESCCCNC(=O)CNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C9H17F3N4O2/c1-2-3-15-7(17)5-14-4-6(8(13)16-18)9(10,11)12/h6,14,18H,2-5H2,1H3,(H2,13,16)(H,15,17)
InChIKeyAIHJTQUYHZPVCH-UHFFFAOYSA-N
MW270.25 g/mol
LogP0.03
Rot. Bonds7

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

N-propyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide (PubChem CID 103369644) has the molecular formula C9H17F3N4O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is N-propyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide.

Molecular Properties

Compound NameN-propyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide
PubChem CID103369644
Molecular FormulaC9H17F3N4O2
Molecular Weight270.25 g/mol
Exact Mass270.13
IUPAC NameN-propyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide
SMILESCCCNC(=O)CNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C9H17F3N4O2/c1-2-3-15-7(17)5-14-4-6(8(13)16-18)9(10,11)12/h6,14,18H,2-5H2,1H3,(H2,13,16)(H,15,17)
InChIKeyAIHJTQUYHZPVCH-UHFFFAOYSA-N
XLogP0.03
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.03
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-propyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide?
The IUPAC name of N-propyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide (CID 103369644) is N-propyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide.
What is the SMILES notation for N-propyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide?
The canonical SMILES for N-propyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide is CCCNC(=O)CNCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of N-propyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide?
The InChIKey is AIHJTQUYHZPVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N4O2/c1-2-3-15-7(17)5-14-4-6(8(13)16-18)9(10,11)12/h6,14,18H,2-5H2,1H3,(H2,13,16)(H,15,17).
What are the key properties of N-propyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide?
N-propyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide has a molecular weight of 270.25 g/mol, XLogP of 0.03, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide is sourced from PubChem (CID 103369644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).