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

C9H17F3N4O2 — CID 103369809

IUPACN,N-dimethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
SMILESCN(C)C(=O)CCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C9H17F3N4O2/c1-16(2)7(17)3-4-14-5-6(8(13)15-18)9(10,11)12/h6,14,18H,3-5H2,1-2H3,(H2,13,15)
InChIKeyJPSNLXVBQVJWEW-UHFFFAOYSA-N
MW270.25 g/mol
LogP-0.02
Rot. Bonds6

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

N,N-dimethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide (PubChem CID 103369809) has the molecular formula C9H17F3N4O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is N,N-dimethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
PubChem CID103369809
Molecular FormulaC9H17F3N4O2
Molecular Weight270.25 g/mol
Exact Mass270.13
IUPAC NameN,N-dimethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
SMILESCN(C)C(=O)CCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C9H17F3N4O2/c1-16(2)7(17)3-4-14-5-6(8(13)15-18)9(10,11)12/h6,14,18H,3-5H2,1-2H3,(H2,13,15)
InChIKeyJPSNLXVBQVJWEW-UHFFFAOYSA-N
XLogP-0.02
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 5-0.02
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'}

Analyze N,N-dimethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
The IUPAC name of N,N-dimethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide (CID 103369809) is N,N-dimethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide.
What is the SMILES notation for N,N-dimethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
The canonical SMILES for N,N-dimethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide is CN(C)C(=O)CCNCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
The InChIKey is JPSNLXVBQVJWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N4O2/c1-16(2)7(17)3-4-14-5-6(8(13)15-18)9(10,11)12/h6,14,18H,3-5H2,1-2H3,(H2,13,15).
What are the key properties of N,N-dimethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
N,N-dimethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide has a molecular weight of 270.25 g/mol, XLogP of -0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide is sourced from PubChem (CID 103369809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).