2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(2,2,2-trifluoroethyl)pentanamide

C12H22F3N3O2 — CID 76926693

IUPAC2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(2,2,2-trifluoroethyl)pentanamide
SMILESCCCC(CCC)(C(=O)N(C)CC(F)(F)F)C(N)=NO
InChIInChI=1S/C12H22F3N3O2/c1-4-6-11(7-5-2,9(16)17-20)10(19)18(3)8-12(13,14)15/h20H,4-8H2,1-3H3,(H2,16,17)
InChIKeyMLVOPIYERGSHQB-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.34
Rot. Bonds7

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

2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(2,2,2-trifluoroethyl)pentanamide (PubChem CID 76926693) has the molecular formula C12H22F3N3O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(2,2,2-trifluoroethyl)pentanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(2,2,2-trifluoroethyl)pentanamide
PubChem CID76926693
Molecular FormulaC12H22F3N3O2
Molecular Weight297.32 g/mol
Exact Mass297.17
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(2,2,2-trifluoroethyl)pentanamide
SMILESCCCC(CCC)(C(=O)N(C)CC(F)(F)F)C(N)=NO
InChIInChI=1S/C12H22F3N3O2/c1-4-6-11(7-5-2,9(16)17-20)10(19)18(3)8-12(13,14)15/h20H,4-8H2,1-3H3,(H2,16,17)
InChIKeyMLVOPIYERGSHQB-UHFFFAOYSA-N
XLogP2.34
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.34
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-(2,2,2-trifluoroethyl)pentanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(2,2,2-trifluoroethyl)pentanamide (CID 76926693) is 2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(2,2,2-trifluoroethyl)pentanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(2,2,2-trifluoroethyl)pentanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(2,2,2-trifluoroethyl)pentanamide is CCCC(CCC)(C(=O)N(C)CC(F)(F)F)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(2,2,2-trifluoroethyl)pentanamide?
The InChIKey is MLVOPIYERGSHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2/c1-4-6-11(7-5-2,9(16)17-20)10(19)18(3)8-12(13,14)15/h20H,4-8H2,1-3H3,(H2,16,17).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(2,2,2-trifluoroethyl)pentanamide?
2-(N'-hydroxycarbamimidoyl)-N-methyl-2-propyl-N-(2,2,2-trifluoroethyl)pentanamide has a molecular weight of 297.32 g/mol, XLogP of 2.34, 7 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-(2,2,2-trifluoroethyl)pentanamide is sourced from PubChem (CID 76926693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).