N-[(E,3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide

C15H25N3O3 — CID 89273245

IUPACN-[(E,3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC1
InChIInChI=1S/C15H25N3O3/c1-11(2)13(17(4)14(20)9-16-10-19)8-12(3)15(21)18-6-5-7-18/h8,10-11,13H,5-7,9H2,1-4H3,(H,16,19)/b12-8+/t13-/m1/s1
InChIKeyKHYPNJZRRGUVNL-YQCJOKCJSA-N
MW295.38 g/mol
LogP0.39
Rot. Bonds7

About N-[(E,3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide

N-[(E,3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide (PubChem CID 89273245) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is N-[(E,3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide.

Molecular Properties

Compound NameN-[(E,3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
PubChem CID89273245
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC NameN-[(E,3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC1
InChIInChI=1S/C15H25N3O3/c1-11(2)13(17(4)14(20)9-16-10-19)8-12(3)15(21)18-6-5-7-18/h8,10-11,13H,5-7,9H2,1-4H3,(H,16,19)/b12-8+/t13-/m1/s1
InChIKeyKHYPNJZRRGUVNL-YQCJOKCJSA-N
XLogP0.39
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E,3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide?
The IUPAC name of N-[(E,3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide (CID 89273245) is N-[(E,3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide.
What is the SMILES notation for N-[(E,3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide?
The canonical SMILES for N-[(E,3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide is C/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC1.
What is the InChIKey of N-[(E,3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide?
The InChIKey is KHYPNJZRRGUVNL-YQCJOKCJSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-11(2)13(17(4)14(20)9-16-10-19)8-12(3)15(21)18-6-5-7-18/h8,10-11,13H,5-7,9H2,1-4H3,(H,16,19)/b12-8+/t13-/m1/s1.
What are the key properties of N-[(E,3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide?
N-[(E,3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide has a molecular weight of 295.38 g/mol, XLogP of 0.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide is sourced from PubChem (CID 89273245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).