N-ethyl-3-iminobutanamide

C6H12N2O — CID 123870963

IUPACN-ethyl-3-iminobutanamide
SMILES[H]/N=C(\C)CC(=O)NCC
InChIInChI=1S/C6H12N2O/c1-3-8-6(9)4-5(2)7/h7H,3-4H2,1-2H3,(H,8,9)/b7-5+
InChIKeyOWYZJLXLJCWYPA-FNORWQNLSA-N
MW128.17 g/mol
LogP0.55
Rot. Bonds3

About N-ethyl-3-iminobutanamide

N-ethyl-3-iminobutanamide (PubChem CID 123870963) has the molecular formula C6H12N2O and a molecular weight of 128.17 g/mol. Its IUPAC name is N-ethyl-3-iminobutanamide.

Molecular Properties

Compound NameN-ethyl-3-iminobutanamide
PubChem CID123870963
Molecular FormulaC6H12N2O
Molecular Weight128.17 g/mol
Exact Mass128.09
IUPAC NameN-ethyl-3-iminobutanamide
SMILES[H]/N=C(\C)CC(=O)NCC
InChIInChI=1S/C6H12N2O/c1-3-8-6(9)4-5(2)7/h7H,3-4H2,1-2H3,(H,8,9)/b7-5+
InChIKeyOWYZJLXLJCWYPA-FNORWQNLSA-N
XLogP0.55
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-iminobutanamide?
The IUPAC name of N-ethyl-3-iminobutanamide (CID 123870963) is N-ethyl-3-iminobutanamide.
What is the SMILES notation for N-ethyl-3-iminobutanamide?
The canonical SMILES for N-ethyl-3-iminobutanamide is [H]/N=C(\C)CC(=O)NCC.
What is the InChIKey of N-ethyl-3-iminobutanamide?
The InChIKey is OWYZJLXLJCWYPA-FNORWQNLSA-N. The full InChI is InChI=1S/C6H12N2O/c1-3-8-6(9)4-5(2)7/h7H,3-4H2,1-2H3,(H,8,9)/b7-5+.
What are the key properties of N-ethyl-3-iminobutanamide?
N-ethyl-3-iminobutanamide has a molecular weight of 128.17 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-iminobutanamide is sourced from PubChem (CID 123870963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).