(E)-4-(dimethylamino)-N-[2-(3-hydroxyoxan-3-yl)ethyl]but-2-enamide

C13H24N2O3 — CID 146097824

IUPAC(E)-4-(dimethylamino)-N-[2-(3-hydroxyoxan-3-yl)ethyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCCC1(O)CCCOC1
InChIInChI=1S/C13H24N2O3/c1-15(2)9-3-5-12(16)14-8-7-13(17)6-4-10-18-11-13/h3,5,17H,4,6-11H2,1-2H3,(H,14,16)/b5-3+
InChIKeyPJTWGSZOBXAVHI-HWKANZROSA-N
MW256.35 g/mol
LogP0.15
Rot. Bonds6

About (E)-4-(dimethylamino)-N-[2-(3-hydroxyoxan-3-yl)ethyl]but-2-enamide

(E)-4-(dimethylamino)-N-[2-(3-hydroxyoxan-3-yl)ethyl]but-2-enamide (PubChem CID 146097824) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[2-(3-hydroxyoxan-3-yl)ethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[2-(3-hydroxyoxan-3-yl)ethyl]but-2-enamide
PubChem CID146097824
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name(E)-4-(dimethylamino)-N-[2-(3-hydroxyoxan-3-yl)ethyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCCC1(O)CCCOC1
InChIInChI=1S/C13H24N2O3/c1-15(2)9-3-5-12(16)14-8-7-13(17)6-4-10-18-11-13/h3,5,17H,4,6-11H2,1-2H3,(H,14,16)/b5-3+
InChIKeyPJTWGSZOBXAVHI-HWKANZROSA-N
XLogP0.15
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-Hydroxyoxan-3-yl)-2-methylpropyl]prop-2-enamide
CID 145909557

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[2-(3-hydroxyoxan-3-yl)ethyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[2-(3-hydroxyoxan-3-yl)ethyl]but-2-enamide (CID 146097824) is (E)-4-(dimethylamino)-N-[2-(3-hydroxyoxan-3-yl)ethyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[2-(3-hydroxyoxan-3-yl)ethyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[2-(3-hydroxyoxan-3-yl)ethyl]but-2-enamide is CN(C)C/C=C/C(=O)NCCC1(O)CCCOC1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[2-(3-hydroxyoxan-3-yl)ethyl]but-2-enamide?
The InChIKey is PJTWGSZOBXAVHI-HWKANZROSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-15(2)9-3-5-12(16)14-8-7-13(17)6-4-10-18-11-13/h3,5,17H,4,6-11H2,1-2H3,(H,14,16)/b5-3+.
What are the key properties of (E)-4-(dimethylamino)-N-[2-(3-hydroxyoxan-3-yl)ethyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[2-(3-hydroxyoxan-3-yl)ethyl]but-2-enamide has a molecular weight of 256.35 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[2-(3-hydroxyoxan-3-yl)ethyl]but-2-enamide is sourced from PubChem (CID 146097824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).