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

C15H25N3O3 — CID 89273255

IUPACN-[(E,3S)-2,5-dimethyl-6-(2-methylaziridin-1-yl)-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)N1CC1C
InChIInChI=1S/C15H25N3O3/c1-10(2)13(17(5)14(20)7-16-9-19)6-11(3)15(21)18-8-12(18)4/h6,9-10,12-13H,7-8H2,1-5H3,(H,16,19)/b11-6+/t12?,13-,18?/m1/s1
InChIKeyCGVFRAYZPFYXBL-OCYPAIFGSA-N
MW295.38 g/mol
LogP0.39
Rot. Bonds7

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

N-[(E,3S)-2,5-dimethyl-6-(2-methylaziridin-1-yl)-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide (PubChem CID 89273255) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is N-[(E,3S)-2,5-dimethyl-6-(2-methylaziridin-1-yl)-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide.

Molecular Properties

Compound NameN-[(E,3S)-2,5-dimethyl-6-(2-methylaziridin-1-yl)-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
PubChem CID89273255
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC NameN-[(E,3S)-2,5-dimethyl-6-(2-methylaziridin-1-yl)-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)N1CC1C
InChIInChI=1S/C15H25N3O3/c1-10(2)13(17(5)14(20)7-16-9-19)6-11(3)15(21)18-8-12(18)4/h6,9-10,12-13H,7-8H2,1-5H3,(H,16,19)/b11-6+/t12?,13-,18?/m1/s1
InChIKeyCGVFRAYZPFYXBL-OCYPAIFGSA-N
XLogP0.39
TPSA69.49 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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E,3S)-2,5-dimethyl-6-(2-methylaziridin-1-yl)-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide?
The IUPAC name of N-[(E,3S)-2,5-dimethyl-6-(2-methylaziridin-1-yl)-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide (CID 89273255) is N-[(E,3S)-2,5-dimethyl-6-(2-methylaziridin-1-yl)-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide.
What is the SMILES notation for N-[(E,3S)-2,5-dimethyl-6-(2-methylaziridin-1-yl)-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide?
The canonical SMILES for N-[(E,3S)-2,5-dimethyl-6-(2-methylaziridin-1-yl)-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)N1CC1C.
What is the InChIKey of N-[(E,3S)-2,5-dimethyl-6-(2-methylaziridin-1-yl)-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide?
The InChIKey is CGVFRAYZPFYXBL-OCYPAIFGSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-10(2)13(17(5)14(20)7-16-9-19)6-11(3)15(21)18-8-12(18)4/h6,9-10,12-13H,7-8H2,1-5H3,(H,16,19)/b11-6+/t12?,13-,18?/m1/s1.
What are the key properties of N-[(E,3S)-2,5-dimethyl-6-(2-methylaziridin-1-yl)-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide?
N-[(E,3S)-2,5-dimethyl-6-(2-methylaziridin-1-yl)-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)-2,5-dimethyl-6-(2-methylaziridin-1-yl)-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide is sourced from PubChem (CID 89273255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).