3-[(E)-2-[1-[2,2-difluoroethyl(methyl)amino]propan-2-ylamino]prop-1-enyl]imino-N-methylpropanamide

C13H24F2N4O — CID 90245590

IUPAC3-[(E)-2-[1-[2,2-difluoroethyl(methyl)amino]propan-2-ylamino]prop-1-enyl]imino-N-methylpropanamide
SMILESCNC(=O)C/C=N/C=C(\C)NC(C)CN(C)CC(F)F
InChIInChI=1S/C13H24F2N4O/c1-10(7-17-6-5-13(20)16-3)18-11(2)8-19(4)9-12(14)15/h6-7,11-12,18H,5,8-9H2,1-4H3,(H,16,20)/b10-7+,17-6+
InChIKeyFCKBBBJNVIQRHU-KRKBJOBXSA-N
MW290.36 g/mol
LogP1.23
Rot. Bonds9

About 3-[(E)-2-[1-[2,2-difluoroethyl(methyl)amino]propan-2-ylamino]prop-1-enyl]imino-N-methylpropanamide

3-[(E)-2-[1-[2,2-difluoroethyl(methyl)amino]propan-2-ylamino]prop-1-enyl]imino-N-methylpropanamide (PubChem CID 90245590) has the molecular formula C13H24F2N4O and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[(E)-2-[1-[2,2-difluoroethyl(methyl)amino]propan-2-ylamino]prop-1-enyl]imino-N-methylpropanamide.

Molecular Properties

Compound Name3-[(E)-2-[1-[2,2-difluoroethyl(methyl)amino]propan-2-ylamino]prop-1-enyl]imino-N-methylpropanamide
PubChem CID90245590
Molecular FormulaC13H24F2N4O
Molecular Weight290.36 g/mol
Exact Mass290.19
IUPAC Name3-[(E)-2-[1-[2,2-difluoroethyl(methyl)amino]propan-2-ylamino]prop-1-enyl]imino-N-methylpropanamide
SMILESCNC(=O)C/C=N/C=C(\C)NC(C)CN(C)CC(F)F
InChIInChI=1S/C13H24F2N4O/c1-10(7-17-6-5-13(20)16-3)18-11(2)8-19(4)9-12(14)15/h6-7,11-12,18H,5,8-9H2,1-4H3,(H,16,20)/b10-7+,17-6+
InChIKeyFCKBBBJNVIQRHU-KRKBJOBXSA-N
XLogP1.23
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[1-[2,2-difluoroethyl(methyl)amino]propan-2-ylamino]prop-1-enyl]imino-N-methylpropanamide?
The IUPAC name of 3-[(E)-2-[1-[2,2-difluoroethyl(methyl)amino]propan-2-ylamino]prop-1-enyl]imino-N-methylpropanamide (CID 90245590) is 3-[(E)-2-[1-[2,2-difluoroethyl(methyl)amino]propan-2-ylamino]prop-1-enyl]imino-N-methylpropanamide.
What is the SMILES notation for 3-[(E)-2-[1-[2,2-difluoroethyl(methyl)amino]propan-2-ylamino]prop-1-enyl]imino-N-methylpropanamide?
The canonical SMILES for 3-[(E)-2-[1-[2,2-difluoroethyl(methyl)amino]propan-2-ylamino]prop-1-enyl]imino-N-methylpropanamide is CNC(=O)C/C=N/C=C(\C)NC(C)CN(C)CC(F)F.
What is the InChIKey of 3-[(E)-2-[1-[2,2-difluoroethyl(methyl)amino]propan-2-ylamino]prop-1-enyl]imino-N-methylpropanamide?
The InChIKey is FCKBBBJNVIQRHU-KRKBJOBXSA-N. The full InChI is InChI=1S/C13H24F2N4O/c1-10(7-17-6-5-13(20)16-3)18-11(2)8-19(4)9-12(14)15/h6-7,11-12,18H,5,8-9H2,1-4H3,(H,16,20)/b10-7+,17-6+.
What are the key properties of 3-[(E)-2-[1-[2,2-difluoroethyl(methyl)amino]propan-2-ylamino]prop-1-enyl]imino-N-methylpropanamide?
3-[(E)-2-[1-[2,2-difluoroethyl(methyl)amino]propan-2-ylamino]prop-1-enyl]imino-N-methylpropanamide has a molecular weight of 290.36 g/mol, XLogP of 1.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[1-[2,2-difluoroethyl(methyl)amino]propan-2-ylamino]prop-1-enyl]imino-N-methylpropanamide is sourced from PubChem (CID 90245590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).