4-cyano-N,N-diethylbutanamide

C9H16N2O — CID 11159555

IUPAC4-cyano-N,N-diethylbutanamide
SMILESCCN(CC)C(=O)CCCC#N
InChIInChI=1S/C9H16N2O/c1-3-11(4-2)9(12)7-5-6-8-10/h3-7H2,1-2H3
InChIKeyVOCMRXOIEFQAII-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.55
Rot. Bonds5

About 4-cyano-N,N-diethylbutanamide

4-cyano-N,N-diethylbutanamide (PubChem CID 11159555) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-cyano-N,N-diethylbutanamide.

Molecular Properties

Compound Name4-cyano-N,N-diethylbutanamide
PubChem CID11159555
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name4-cyano-N,N-diethylbutanamide
SMILESCCN(CC)C(=O)CCCC#N
InChIInChI=1S/C9H16N2O/c1-3-11(4-2)9(12)7-5-6-8-10/h3-7H2,1-2H3
InChIKeyVOCMRXOIEFQAII-UHFFFAOYSA-N
XLogP1.55
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N,N-diethylbutanamide?
The IUPAC name of 4-cyano-N,N-diethylbutanamide (CID 11159555) is 4-cyano-N,N-diethylbutanamide.
What is the SMILES notation for 4-cyano-N,N-diethylbutanamide?
The canonical SMILES for 4-cyano-N,N-diethylbutanamide is CCN(CC)C(=O)CCCC#N.
What is the InChIKey of 4-cyano-N,N-diethylbutanamide?
The InChIKey is VOCMRXOIEFQAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-3-11(4-2)9(12)7-5-6-8-10/h3-7H2,1-2H3.
What are the key properties of 4-cyano-N,N-diethylbutanamide?
4-cyano-N,N-diethylbutanamide has a molecular weight of 168.24 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N,N-diethylbutanamide is sourced from PubChem (CID 11159555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).