N-(butoxymethyl)prop-2-enamide;N-(hydroxymethyl)prop-2-enamide

C12H22N2O4 — CID 21477914

IUPACN-(butoxymethyl)prop-2-enamide;N-(hydroxymethyl)prop-2-enamide
SMILESC=CC(=O)NCO.C=CC(=O)NCOCCCC
InChIInChI=1S/C8H15NO2.C4H7NO2/c1-3-5-6-11-7-9-8(10)4-2;1-2-4(7)5-3-6/h4H,2-3,5-7H2,1H3,(H,9,10);2,6H,1,3H2,(H,5,7)
InChIKeyHQKRFGKDXNQXMY-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.30
Rot. Bonds8

About N-(butoxymethyl)prop-2-enamide;N-(hydroxymethyl)prop-2-enamide

N-(butoxymethyl)prop-2-enamide;N-(hydroxymethyl)prop-2-enamide (PubChem CID 21477914) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is N-(butoxymethyl)prop-2-enamide;N-(hydroxymethyl)prop-2-enamide.

Molecular Properties

Compound NameN-(butoxymethyl)prop-2-enamide;N-(hydroxymethyl)prop-2-enamide
PubChem CID21477914
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC NameN-(butoxymethyl)prop-2-enamide;N-(hydroxymethyl)prop-2-enamide
SMILESC=CC(=O)NCO.C=CC(=O)NCOCCCC
InChIInChI=1S/C8H15NO2.C4H7NO2/c1-3-5-6-11-7-9-8(10)4-2;1-2-4(7)5-3-6/h4H,2-3,5-7H2,1H3,(H,9,10);2,6H,1,3H2,(H,5,7)
InChIKeyHQKRFGKDXNQXMY-UHFFFAOYSA-N
XLogP0.30
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(butoxymethyl)prop-2-enamide;N-(hydroxymethyl)prop-2-enamide?
The IUPAC name of N-(butoxymethyl)prop-2-enamide;N-(hydroxymethyl)prop-2-enamide (CID 21477914) is N-(butoxymethyl)prop-2-enamide;N-(hydroxymethyl)prop-2-enamide.
What is the SMILES notation for N-(butoxymethyl)prop-2-enamide;N-(hydroxymethyl)prop-2-enamide?
The canonical SMILES for N-(butoxymethyl)prop-2-enamide;N-(hydroxymethyl)prop-2-enamide is C=CC(=O)NCO.C=CC(=O)NCOCCCC.
What is the InChIKey of N-(butoxymethyl)prop-2-enamide;N-(hydroxymethyl)prop-2-enamide?
The InChIKey is HQKRFGKDXNQXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.C4H7NO2/c1-3-5-6-11-7-9-8(10)4-2;1-2-4(7)5-3-6/h4H,2-3,5-7H2,1H3,(H,9,10);2,6H,1,3H2,(H,5,7).
What are the key properties of N-(butoxymethyl)prop-2-enamide;N-(hydroxymethyl)prop-2-enamide?
N-(butoxymethyl)prop-2-enamide;N-(hydroxymethyl)prop-2-enamide has a molecular weight of 258.32 g/mol, XLogP of 0.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butoxymethyl)prop-2-enamide;N-(hydroxymethyl)prop-2-enamide is sourced from PubChem (CID 21477914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).