[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C17H24FN4O2+ — CID 8912722

IUPAC[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC(C)NC(=O)C[NH+](C)CC(=O)N(CCC#N)c1ccccc1F
InChIInChI=1S/C17H23FN4O2/c1-13(2)20-16(23)11-21(3)12-17(24)22(10-6-9-19)15-8-5-4-7-14(15)18/h4-5,7-8,13H,6,10-12H2,1-3H3,(H,20,23)/p+1
InChIKeyQRVROISTACYDAA-UHFFFAOYSA-O
MW335.40 g/mol
LogP0.11
Rot. Bonds8

About [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 8912722) has the molecular formula C17H24FN4O2+ and a molecular weight of 335.40 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
PubChem CID8912722
Molecular FormulaC17H24FN4O2+
Molecular Weight335.40 g/mol
Exact Mass335.19
IUPAC Name[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC(C)NC(=O)C[NH+](C)CC(=O)N(CCC#N)c1ccccc1F
InChIInChI=1S/C17H23FN4O2/c1-13(2)20-16(23)11-21(3)12-17(24)22(10-6-9-19)15-8-5-4-7-14(15)18/h4-5,7-8,13H,6,10-12H2,1-3H3,(H,20,23)/p+1
InChIKeyQRVROISTACYDAA-UHFFFAOYSA-O
XLogP0.11
TPSA77.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The IUPAC name of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 8912722) is [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The canonical SMILES for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is CC(C)NC(=O)C[NH+](C)CC(=O)N(CCC#N)c1ccccc1F.
What is the InChIKey of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The InChIKey is QRVROISTACYDAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23FN4O2/c1-13(2)20-16(23)11-21(3)12-17(24)22(10-6-9-19)15-8-5-4-7-14(15)18/h4-5,7-8,13H,6,10-12H2,1-3H3,(H,20,23)/p+1.
What are the key properties of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 335.40 g/mol, XLogP of 0.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 8912722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).