3-oxo-N-[2-(prop-2-enoylamino)ethyl]butanamide

C9H14N2O3 — CID 22462034

IUPAC3-oxo-N-[2-(prop-2-enoylamino)ethyl]butanamide
SMILESC=CC(=O)NCCNC(=O)CC(C)=O
InChIInChI=1S/C9H14N2O3/c1-3-8(13)10-4-5-11-9(14)6-7(2)12/h3H,1,4-6H2,2H3,(H,10,13)(H,11,14)
InChIKeyDLGQFGRODALDRN-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.62
Rot. Bonds6

About 3-oxo-N-[2-(prop-2-enoylamino)ethyl]butanamide

3-oxo-N-[2-(prop-2-enoylamino)ethyl]butanamide (PubChem CID 22462034) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-oxo-N-[2-(prop-2-enoylamino)ethyl]butanamide.

Molecular Properties

Compound Name3-oxo-N-[2-(prop-2-enoylamino)ethyl]butanamide
PubChem CID22462034
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name3-oxo-N-[2-(prop-2-enoylamino)ethyl]butanamide
SMILESC=CC(=O)NCCNC(=O)CC(C)=O
InChIInChI=1S/C9H14N2O3/c1-3-8(13)10-4-5-11-9(14)6-7(2)12/h3H,1,4-6H2,2H3,(H,10,13)(H,11,14)
InChIKeyDLGQFGRODALDRN-UHFFFAOYSA-N
XLogP-0.62
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[2-(prop-2-enoylamino)ethyl]butanamide?
The IUPAC name of 3-oxo-N-[2-(prop-2-enoylamino)ethyl]butanamide (CID 22462034) is 3-oxo-N-[2-(prop-2-enoylamino)ethyl]butanamide.
What is the SMILES notation for 3-oxo-N-[2-(prop-2-enoylamino)ethyl]butanamide?
The canonical SMILES for 3-oxo-N-[2-(prop-2-enoylamino)ethyl]butanamide is C=CC(=O)NCCNC(=O)CC(C)=O.
What is the InChIKey of 3-oxo-N-[2-(prop-2-enoylamino)ethyl]butanamide?
The InChIKey is DLGQFGRODALDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-8(13)10-4-5-11-9(14)6-7(2)12/h3H,1,4-6H2,2H3,(H,10,13)(H,11,14).
What are the key properties of 3-oxo-N-[2-(prop-2-enoylamino)ethyl]butanamide?
3-oxo-N-[2-(prop-2-enoylamino)ethyl]butanamide has a molecular weight of 198.22 g/mol, XLogP of -0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[2-(prop-2-enoylamino)ethyl]butanamide is sourced from PubChem (CID 22462034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).