2-[[(E)-4-chlorobut-2-enyl]amino]-N-ethylacetamide

C8H15ClN2O — CID 81429794

IUPAC2-[[(E)-4-chlorobut-2-enyl]amino]-N-ethylacetamide
SMILESCCNC(=O)CNC/C=C/CCl
InChIInChI=1S/C8H15ClN2O/c1-2-11-8(12)7-10-6-4-3-5-9/h3-4,10H,2,5-7H2,1H3,(H,11,12)/b4-3+
InChIKeyRPDLIQBVOMXISD-ONEGZZNKSA-N
MW190.67 g/mol
LogP0.51
Rot. Bonds6

About 2-[[(E)-4-chlorobut-2-enyl]amino]-N-ethylacetamide

2-[[(E)-4-chlorobut-2-enyl]amino]-N-ethylacetamide (PubChem CID 81429794) has the molecular formula C8H15ClN2O and a molecular weight of 190.67 g/mol. Its IUPAC name is 2-[[(E)-4-chlorobut-2-enyl]amino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[[(E)-4-chlorobut-2-enyl]amino]-N-ethylacetamide
PubChem CID81429794
Molecular FormulaC8H15ClN2O
Molecular Weight190.67 g/mol
Exact Mass190.09
IUPAC Name2-[[(E)-4-chlorobut-2-enyl]amino]-N-ethylacetamide
SMILESCCNC(=O)CNC/C=C/CCl
InChIInChI=1S/C8H15ClN2O/c1-2-11-8(12)7-10-6-4-3-5-9/h3-4,10H,2,5-7H2,1H3,(H,11,12)/b4-3+
InChIKeyRPDLIQBVOMXISD-ONEGZZNKSA-N
XLogP0.51
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-4-chlorobut-2-enyl]amino]-N-ethylacetamide?
The IUPAC name of 2-[[(E)-4-chlorobut-2-enyl]amino]-N-ethylacetamide (CID 81429794) is 2-[[(E)-4-chlorobut-2-enyl]amino]-N-ethylacetamide.
What is the SMILES notation for 2-[[(E)-4-chlorobut-2-enyl]amino]-N-ethylacetamide?
The canonical SMILES for 2-[[(E)-4-chlorobut-2-enyl]amino]-N-ethylacetamide is CCNC(=O)CNC/C=C/CCl.
What is the InChIKey of 2-[[(E)-4-chlorobut-2-enyl]amino]-N-ethylacetamide?
The InChIKey is RPDLIQBVOMXISD-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H15ClN2O/c1-2-11-8(12)7-10-6-4-3-5-9/h3-4,10H,2,5-7H2,1H3,(H,11,12)/b4-3+.
What are the key properties of 2-[[(E)-4-chlorobut-2-enyl]amino]-N-ethylacetamide?
2-[[(E)-4-chlorobut-2-enyl]amino]-N-ethylacetamide has a molecular weight of 190.67 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-4-chlorobut-2-enyl]amino]-N-ethylacetamide is sourced from PubChem (CID 81429794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).