2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(3,3,3-trifluoropropyl)pentanamide

C13H24F3N3O2 — CID 77073167

IUPAC2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(3,3,3-trifluoropropyl)pentanamide
SMILESCCCC(CCC)(C(=O)N(C)CCC(F)(F)F)C(N)=NO
InChIInChI=1S/C13H24F3N3O2/c1-4-6-12(7-5-2,10(17)18-21)11(20)19(3)9-8-13(14,15)16/h21H,4-9H2,1-3H3,(H2,17,18)
InChIKeyLSGHXOZAPIGEPZ-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.73
Rot. Bonds8

About 2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(3,3,3-trifluoropropyl)pentanamide

2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(3,3,3-trifluoropropyl)pentanamide (PubChem CID 77073167) has the molecular formula C13H24F3N3O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(3,3,3-trifluoropropyl)pentanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(3,3,3-trifluoropropyl)pentanamide
PubChem CID77073167
Molecular FormulaC13H24F3N3O2
Molecular Weight311.35 g/mol
Exact Mass311.18
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(3,3,3-trifluoropropyl)pentanamide
SMILESCCCC(CCC)(C(=O)N(C)CCC(F)(F)F)C(N)=NO
InChIInChI=1S/C13H24F3N3O2/c1-4-6-12(7-5-2,10(17)18-21)11(20)19(3)9-8-13(14,15)16/h21H,4-9H2,1-3H3,(H2,17,18)
InChIKeyLSGHXOZAPIGEPZ-UHFFFAOYSA-N
XLogP2.73
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(3,3,3-trifluoropropyl)pentanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(3,3,3-trifluoropropyl)pentanamide (CID 77073167) is 2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(3,3,3-trifluoropropyl)pentanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(3,3,3-trifluoropropyl)pentanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(3,3,3-trifluoropropyl)pentanamide is CCCC(CCC)(C(=O)N(C)CCC(F)(F)F)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(3,3,3-trifluoropropyl)pentanamide?
The InChIKey is LSGHXOZAPIGEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3O2/c1-4-6-12(7-5-2,10(17)18-21)11(20)19(3)9-8-13(14,15)16/h21H,4-9H2,1-3H3,(H2,17,18).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(3,3,3-trifluoropropyl)pentanamide?
2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(3,3,3-trifluoropropyl)pentanamide has a molecular weight of 311.35 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(3,3,3-trifluoropropyl)pentanamide is sourced from PubChem (CID 77073167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).