2-methyl-4-[3-(prop-2-enoylamino)propoxy]but-2-enamide

C11H18N2O3 — CID 175014662

IUPAC2-methyl-4-[3-(prop-2-enoylamino)propoxy]but-2-enamide
SMILESC=CC(=O)NCCCOCC=C(C)C(N)=O
InChIInChI=1S/C11H18N2O3/c1-3-10(14)13-6-4-7-16-8-5-9(2)11(12)15/h3,5H,1,4,6-8H2,2H3,(H2,12,15)(H,13,14)
InChIKeyWXCPDAJHQIMZGY-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.13
Rot. Bonds8

About 2-methyl-4-[3-(prop-2-enoylamino)propoxy]but-2-enamide

2-methyl-4-[3-(prop-2-enoylamino)propoxy]but-2-enamide (PubChem CID 175014662) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-methyl-4-[3-(prop-2-enoylamino)propoxy]but-2-enamide.

Molecular Properties

Compound Name2-methyl-4-[3-(prop-2-enoylamino)propoxy]but-2-enamide
PubChem CID175014662
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name2-methyl-4-[3-(prop-2-enoylamino)propoxy]but-2-enamide
SMILESC=CC(=O)NCCCOCC=C(C)C(N)=O
InChIInChI=1S/C11H18N2O3/c1-3-10(14)13-6-4-7-16-8-5-9(2)11(12)15/h3,5H,1,4,6-8H2,2H3,(H2,12,15)(H,13,14)
InChIKeyWXCPDAJHQIMZGY-UHFFFAOYSA-N
XLogP0.13
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(prop-2-enoylamino)propoxy]but-2-enamide?
The IUPAC name of 2-methyl-4-[3-(prop-2-enoylamino)propoxy]but-2-enamide (CID 175014662) is 2-methyl-4-[3-(prop-2-enoylamino)propoxy]but-2-enamide.
What is the SMILES notation for 2-methyl-4-[3-(prop-2-enoylamino)propoxy]but-2-enamide?
The canonical SMILES for 2-methyl-4-[3-(prop-2-enoylamino)propoxy]but-2-enamide is C=CC(=O)NCCCOCC=C(C)C(N)=O.
What is the InChIKey of 2-methyl-4-[3-(prop-2-enoylamino)propoxy]but-2-enamide?
The InChIKey is WXCPDAJHQIMZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-3-10(14)13-6-4-7-16-8-5-9(2)11(12)15/h3,5H,1,4,6-8H2,2H3,(H2,12,15)(H,13,14).
What are the key properties of 2-methyl-4-[3-(prop-2-enoylamino)propoxy]but-2-enamide?
2-methyl-4-[3-(prop-2-enoylamino)propoxy]but-2-enamide has a molecular weight of 226.28 g/mol, XLogP of 0.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(prop-2-enoylamino)propoxy]but-2-enamide is sourced from PubChem (CID 175014662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).