2-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide

C11H20N3O2+ — CID 18793264

IUPAC2-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide
SMILESC=CC(=O)N1CC[N+](CC)(CC(N)=O)CC1
InChIInChI=1S/C11H19N3O2/c1-3-11(16)13-5-7-14(4-2,8-6-13)9-10(12)15/h3H,1,4-9H2,2H3,(H-,12,15)/p+1
InChIKeyBBQIUEGUGVVGOZ-UHFFFAOYSA-O
MW226.30 g/mol
LogP-0.66
Rot. Bonds4

About 2-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide

2-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide (PubChem CID 18793264) has the molecular formula C11H20N3O2+ and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound Name2-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide
PubChem CID18793264
Molecular FormulaC11H20N3O2+
Molecular Weight226.30 g/mol
Exact Mass226.16
IUPAC Name2-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide
SMILESC=CC(=O)N1CC[N+](CC)(CC(N)=O)CC1
InChIInChI=1S/C11H19N3O2/c1-3-11(16)13-5-7-14(4-2,8-6-13)9-10(12)15/h3H,1,4-9H2,2H3,(H-,12,15)/p+1
InChIKeyBBQIUEGUGVVGOZ-UHFFFAOYSA-O
XLogP-0.66
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of 2-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide (CID 18793264) is 2-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for 2-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for 2-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide is C=CC(=O)N1CC[N+](CC)(CC(N)=O)CC1.
What is the InChIKey of 2-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is BBQIUEGUGVVGOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H19N3O2/c1-3-11(16)13-5-7-14(4-2,8-6-13)9-10(12)15/h3H,1,4-9H2,2H3,(H-,12,15)/p+1.
What are the key properties of 2-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide?
2-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 226.30 g/mol, XLogP of -0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 18793264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).