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

C11H21F3N4O2 — CID 103370142

IUPACN-(2-methylpropyl)-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
SMILESCC(C)CNC(=O)CCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C11H21F3N4O2/c1-7(2)5-17-9(19)3-4-16-6-8(10(15)18-20)11(12,13)14/h7-8,16,20H,3-6H2,1-2H3,(H2,15,18)(H,17,19)
InChIKeyDVVITLHSFUUQTL-UHFFFAOYSA-N
MW298.31 g/mol
LogP0.66
Rot. Bonds8

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

N-(2-methylpropyl)-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide (PubChem CID 103370142) has the molecular formula C11H21F3N4O2 and a molecular weight of 298.31 g/mol. Its IUPAC name is N-(2-methylpropyl)-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
PubChem CID103370142
Molecular FormulaC11H21F3N4O2
Molecular Weight298.31 g/mol
Exact Mass298.16
IUPAC NameN-(2-methylpropyl)-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
SMILESCC(C)CNC(=O)CCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C11H21F3N4O2/c1-7(2)5-17-9(19)3-4-16-6-8(10(15)18-20)11(12,13)14/h7-8,16,20H,3-6H2,1-2H3,(H2,15,18)(H,17,19)
InChIKeyDVVITLHSFUUQTL-UHFFFAOYSA-N
XLogP0.66
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 50.66
H-Bond Donors ≤ 54
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-(2-methylpropyl)-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
The IUPAC name of N-(2-methylpropyl)-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide (CID 103370142) is N-(2-methylpropyl)-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide.
What is the SMILES notation for N-(2-methylpropyl)-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
The canonical SMILES for N-(2-methylpropyl)-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide is CC(C)CNC(=O)CCNCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of N-(2-methylpropyl)-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
The InChIKey is DVVITLHSFUUQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4O2/c1-7(2)5-17-9(19)3-4-16-6-8(10(15)18-20)11(12,13)14/h7-8,16,20H,3-6H2,1-2H3,(H2,15,18)(H,17,19).
What are the key properties of N-(2-methylpropyl)-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
N-(2-methylpropyl)-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide has a molecular weight of 298.31 g/mol, XLogP of 0.66, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide is sourced from PubChem (CID 103370142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).