N-[2-(4-aminocyclohexyl)oxyethyl]but-3-enamide

C12H22N2O2 — CID 63870972

IUPACN-[2-(4-aminocyclohexyl)oxyethyl]but-3-enamide
SMILESC=CCC(=O)NCCOC1CCC(N)CC1
InChIInChI=1S/C12H22N2O2/c1-2-3-12(15)14-8-9-16-11-6-4-10(13)5-7-11/h2,10-11H,1,3-9,13H2,(H,14,15)
InChIKeyNNCWLGLIUNTQNB-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.97
Rot. Bonds6

About N-[2-(4-aminocyclohexyl)oxyethyl]but-3-enamide

N-[2-(4-aminocyclohexyl)oxyethyl]but-3-enamide (PubChem CID 63870972) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is N-[2-(4-aminocyclohexyl)oxyethyl]but-3-enamide.

Molecular Properties

Compound NameN-[2-(4-aminocyclohexyl)oxyethyl]but-3-enamide
PubChem CID63870972
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC NameN-[2-(4-aminocyclohexyl)oxyethyl]but-3-enamide
SMILESC=CCC(=O)NCCOC1CCC(N)CC1
InChIInChI=1S/C12H22N2O2/c1-2-3-12(15)14-8-9-16-11-6-4-10(13)5-7-11/h2,10-11H,1,3-9,13H2,(H,14,15)
InChIKeyNNCWLGLIUNTQNB-UHFFFAOYSA-N
XLogP0.97
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminocyclohexyl)oxyethyl]but-3-enamide?
The IUPAC name of N-[2-(4-aminocyclohexyl)oxyethyl]but-3-enamide (CID 63870972) is N-[2-(4-aminocyclohexyl)oxyethyl]but-3-enamide.
What is the SMILES notation for N-[2-(4-aminocyclohexyl)oxyethyl]but-3-enamide?
The canonical SMILES for N-[2-(4-aminocyclohexyl)oxyethyl]but-3-enamide is C=CCC(=O)NCCOC1CCC(N)CC1.
What is the InChIKey of N-[2-(4-aminocyclohexyl)oxyethyl]but-3-enamide?
The InChIKey is NNCWLGLIUNTQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-2-3-12(15)14-8-9-16-11-6-4-10(13)5-7-11/h2,10-11H,1,3-9,13H2,(H,14,15).
What are the key properties of N-[2-(4-aminocyclohexyl)oxyethyl]but-3-enamide?
N-[2-(4-aminocyclohexyl)oxyethyl]but-3-enamide has a molecular weight of 226.32 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminocyclohexyl)oxyethyl]but-3-enamide is sourced from PubChem (CID 63870972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).