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

C11H21F3N4O2 — CID 103370144

IUPACN,N-diethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
SMILESCCN(CC)C(=O)CCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C11H21F3N4O2/c1-3-18(4-2)9(19)5-6-16-7-8(10(15)17-20)11(12,13)14/h8,16,20H,3-7H2,1-2H3,(H2,15,17)
InChIKeyQQGGNTHQBHIOIJ-UHFFFAOYSA-N
MW298.31 g/mol
LogP0.76
Rot. Bonds8

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

N,N-diethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide (PubChem CID 103370144) has the molecular formula C11H21F3N4O2 and a molecular weight of 298.31 g/mol. Its IUPAC name is N,N-diethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
PubChem CID103370144
Molecular FormulaC11H21F3N4O2
Molecular Weight298.31 g/mol
Exact Mass298.16
IUPAC NameN,N-diethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
SMILESCCN(CC)C(=O)CCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C11H21F3N4O2/c1-3-18(4-2)9(19)5-6-16-7-8(10(15)17-20)11(12,13)14/h8,16,20H,3-7H2,1-2H3,(H2,15,17)
InChIKeyQQGGNTHQBHIOIJ-UHFFFAOYSA-N
XLogP0.76
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 50.76
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,N-diethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
The IUPAC name of N,N-diethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide (CID 103370144) is N,N-diethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide.
What is the SMILES notation for N,N-diethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
The canonical SMILES for N,N-diethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide is CCN(CC)C(=O)CCNCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of N,N-diethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
The InChIKey is QQGGNTHQBHIOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4O2/c1-3-18(4-2)9(19)5-6-16-7-8(10(15)17-20)11(12,13)14/h8,16,20H,3-7H2,1-2H3,(H2,15,17).
What are the key properties of N,N-diethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
N,N-diethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide has a molecular weight of 298.31 g/mol, XLogP of 0.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide is sourced from PubChem (CID 103370144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).