N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)pentanamide

C11H18F3N3O2 — CID 76923868

IUPACN-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)pentanamide
SMILESCCCC(C(=O)N(CC(F)(F)F)C1CC1)C(N)=NO
InChIInChI=1S/C11H18F3N3O2/c1-2-3-8(9(15)16-19)10(18)17(7-4-5-7)6-11(12,13)14/h7-8,19H,2-6H2,1H3,(H2,15,16)
InChIKeyHWPCZNXOWCFAJL-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.70
Rot. Bonds6

About N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)pentanamide

N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)pentanamide (PubChem CID 76923868) has the molecular formula C11H18F3N3O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)pentanamide.

Molecular Properties

Compound NameN-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)pentanamide
PubChem CID76923868
Molecular FormulaC11H18F3N3O2
Molecular Weight281.28 g/mol
Exact Mass281.14
IUPAC NameN-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)pentanamide
SMILESCCCC(C(=O)N(CC(F)(F)F)C1CC1)C(N)=NO
InChIInChI=1S/C11H18F3N3O2/c1-2-3-8(9(15)16-19)10(18)17(7-4-5-7)6-11(12,13)14/h7-8,19H,2-6H2,1H3,(H2,15,16)
InChIKeyHWPCZNXOWCFAJL-UHFFFAOYSA-N
XLogP1.70
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.70
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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Related Compounds

N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(thiophen-3-ylmethyl)pentanamide
CID 76924821
2-methyl-N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)pentanamide
CID 43603389
N-(cyclopentylmethyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-N-methylpentanamide
CID 63655155
2-amino-N-cyclopropyl-N-(2,2,2-trifluoroethyl)butanediamide
CID 55008888
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide
CID 76924132
N-cyclopropyl-N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925783
2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)pentanamide
CID 82749018
N-cyclopentyl-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926462
2-(3,4-dimethylpyrrolidine-1-carbonyl)-N'-hydroxypentanimidamide
CID 79181074
N-cycloheptyl-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926807
1-cyclopropyl-2-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 62358421
2-[[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]pentanoic acid
CID 65223018

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)pentanamide?
The IUPAC name of N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)pentanamide (CID 76923868) is N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)pentanamide.
What is the SMILES notation for N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)pentanamide?
The canonical SMILES for N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)pentanamide is CCCC(C(=O)N(CC(F)(F)F)C1CC1)C(N)=NO.
What is the InChIKey of N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)pentanamide?
The InChIKey is HWPCZNXOWCFAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O2/c1-2-3-8(9(15)16-19)10(18)17(7-4-5-7)6-11(12,13)14/h7-8,19H,2-6H2,1H3,(H2,15,16).
What are the key properties of N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)pentanamide?
N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)pentanamide has a molecular weight of 281.28 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)pentanamide is sourced from PubChem (CID 76923868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).