(E)-N,N-dibutyl-2-cyano-3-ethoxyprop-2-enamide

C14H24N2O2 — CID 21344755

IUPAC(E)-N,N-dibutyl-2-cyano-3-ethoxyprop-2-enamide
SMILESCCCCN(CCCC)C(=O)/C(C#N)=C/OCC
InChIInChI=1S/C14H24N2O2/c1-4-7-9-16(10-8-5-2)14(17)13(11-15)12-18-6-3/h12H,4-10H2,1-3H3/b13-12+
InChIKeyMIVOHAIYTWIAGE-OUKQBFOZSA-N
MW252.36 g/mol
LogP2.86
Rot. Bonds9

About (E)-N,N-dibutyl-2-cyano-3-ethoxyprop-2-enamide

(E)-N,N-dibutyl-2-cyano-3-ethoxyprop-2-enamide (PubChem CID 21344755) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is (E)-N,N-dibutyl-2-cyano-3-ethoxyprop-2-enamide.

Molecular Properties

Compound Name(E)-N,N-dibutyl-2-cyano-3-ethoxyprop-2-enamide
PubChem CID21344755
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name(E)-N,N-dibutyl-2-cyano-3-ethoxyprop-2-enamide
SMILESCCCCN(CCCC)C(=O)/C(C#N)=C/OCC
InChIInChI=1S/C14H24N2O2/c1-4-7-9-16(10-8-5-2)14(17)13(11-15)12-18-6-3/h12H,4-10H2,1-3H3/b13-12+
InChIKeyMIVOHAIYTWIAGE-OUKQBFOZSA-N
XLogP2.86
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dibutyl-2-cyano-3-ethoxyprop-2-enamide?
The IUPAC name of (E)-N,N-dibutyl-2-cyano-3-ethoxyprop-2-enamide (CID 21344755) is (E)-N,N-dibutyl-2-cyano-3-ethoxyprop-2-enamide.
What is the SMILES notation for (E)-N,N-dibutyl-2-cyano-3-ethoxyprop-2-enamide?
The canonical SMILES for (E)-N,N-dibutyl-2-cyano-3-ethoxyprop-2-enamide is CCCCN(CCCC)C(=O)/C(C#N)=C/OCC.
What is the InChIKey of (E)-N,N-dibutyl-2-cyano-3-ethoxyprop-2-enamide?
The InChIKey is MIVOHAIYTWIAGE-OUKQBFOZSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-4-7-9-16(10-8-5-2)14(17)13(11-15)12-18-6-3/h12H,4-10H2,1-3H3/b13-12+.
What are the key properties of (E)-N,N-dibutyl-2-cyano-3-ethoxyprop-2-enamide?
(E)-N,N-dibutyl-2-cyano-3-ethoxyprop-2-enamide has a molecular weight of 252.36 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dibutyl-2-cyano-3-ethoxyprop-2-enamide is sourced from PubChem (CID 21344755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).