N-octyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide

C13H21N3O2 — CID 136509089

IUPACN-octyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide
SMILESCCCCCCCCNC(=O)C=C1N=CNC1=O
InChIInChI=1S/C13H21N3O2/c1-2-3-4-5-6-7-8-14-12(17)9-11-13(18)16-10-15-11/h9-10H,2-8H2,1H3,(H,14,17)(H,15,16,18)
InChIKeyCGTLIRPHYKNFMC-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.51
Rot. Bonds8

About N-octyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide

N-octyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide (PubChem CID 136509089) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is N-octyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide.

Molecular Properties

Compound NameN-octyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide
PubChem CID136509089
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC NameN-octyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide
SMILESCCCCCCCCNC(=O)C=C1N=CNC1=O
InChIInChI=1S/C13H21N3O2/c1-2-3-4-5-6-7-8-14-12(17)9-11-13(18)16-10-15-11/h9-10H,2-8H2,1H3,(H,14,17)(H,15,16,18)
InChIKeyCGTLIRPHYKNFMC-UHFFFAOYSA-N
XLogP1.51
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-octyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide?
The IUPAC name of N-octyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide (CID 136509089) is N-octyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide.
What is the SMILES notation for N-octyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide?
The canonical SMILES for N-octyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide is CCCCCCCCNC(=O)C=C1N=CNC1=O.
What is the InChIKey of N-octyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide?
The InChIKey is CGTLIRPHYKNFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-3-4-5-6-7-8-14-12(17)9-11-13(18)16-10-15-11/h9-10H,2-8H2,1H3,(H,14,17)(H,15,16,18).
What are the key properties of N-octyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide?
N-octyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide has a molecular weight of 251.33 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide is sourced from PubChem (CID 136509089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).