N-butyl-N-[(2-methyloxiran-2-yl)methyl]prop-2-enamide

C11H19NO2 — CID 88653708

IUPACN-butyl-N-[(2-methyloxiran-2-yl)methyl]prop-2-enamide
SMILESC=CC(=O)N(CCCC)CC1(C)CO1
InChIInChI=1S/C11H19NO2/c1-4-6-7-12(10(13)5-2)8-11(3)9-14-11/h5H,2,4,6-9H2,1,3H3
InChIKeyIYYSVYJLWULNGM-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.59
Rot. Bonds6

About N-butyl-N-[(2-methyloxiran-2-yl)methyl]prop-2-enamide

N-butyl-N-[(2-methyloxiran-2-yl)methyl]prop-2-enamide (PubChem CID 88653708) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is N-butyl-N-[(2-methyloxiran-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-butyl-N-[(2-methyloxiran-2-yl)methyl]prop-2-enamide
PubChem CID88653708
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC NameN-butyl-N-[(2-methyloxiran-2-yl)methyl]prop-2-enamide
SMILESC=CC(=O)N(CCCC)CC1(C)CO1
InChIInChI=1S/C11H19NO2/c1-4-6-7-12(10(13)5-2)8-11(3)9-14-11/h5H,2,4,6-9H2,1,3H3
InChIKeyIYYSVYJLWULNGM-UHFFFAOYSA-N
XLogP1.59
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(2-methyloxiran-2-yl)methyl]prop-2-enamide?
The IUPAC name of N-butyl-N-[(2-methyloxiran-2-yl)methyl]prop-2-enamide (CID 88653708) is N-butyl-N-[(2-methyloxiran-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for N-butyl-N-[(2-methyloxiran-2-yl)methyl]prop-2-enamide?
The canonical SMILES for N-butyl-N-[(2-methyloxiran-2-yl)methyl]prop-2-enamide is C=CC(=O)N(CCCC)CC1(C)CO1.
What is the InChIKey of N-butyl-N-[(2-methyloxiran-2-yl)methyl]prop-2-enamide?
The InChIKey is IYYSVYJLWULNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-4-6-7-12(10(13)5-2)8-11(3)9-14-11/h5H,2,4,6-9H2,1,3H3.
What are the key properties of N-butyl-N-[(2-methyloxiran-2-yl)methyl]prop-2-enamide?
N-butyl-N-[(2-methyloxiran-2-yl)methyl]prop-2-enamide has a molecular weight of 197.28 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(2-methyloxiran-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 88653708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).