N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethoxy)propanamide

C11H20F3N3O3 — CID 103211503

IUPACN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCCC(CC)(NC(=O)CCOCC(F)(F)F)C(N)=NO
InChIInChI=1S/C11H20F3N3O3/c1-3-10(4-2,9(15)17-19)16-8(18)5-6-20-7-11(12,13)14/h19H,3-7H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyQDWXERWWVPKHSI-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.38
Rot. Bonds8

About N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethoxy)propanamide

N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103211503) has the molecular formula C11H20F3N3O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103211503
Molecular FormulaC11H20F3N3O3
Molecular Weight299.29 g/mol
Exact Mass299.15
IUPAC NameN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCCC(CC)(NC(=O)CCOCC(F)(F)F)C(N)=NO
InChIInChI=1S/C11H20F3N3O3/c1-3-10(4-2,9(15)17-19)16-8(18)5-6-20-7-11(12,13)14/h19H,3-7H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyQDWXERWWVPKHSI-UHFFFAOYSA-N
XLogP1.38
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethoxy)propanamide (CID 103211503) is N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethoxy)propanamide is CCC(CC)(NC(=O)CCOCC(F)(F)F)C(N)=NO.
What is the InChIKey of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is QDWXERWWVPKHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O3/c1-3-10(4-2,9(15)17-19)16-8(18)5-6-20-7-11(12,13)14/h19H,3-7H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethoxy)propanamide?
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 299.29 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103211503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).