2-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide chloride

C10H18ClN3O2 — CID 18793256

IUPAC2-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide chloride
SMILESC=CC(=O)N1CC[N+](C)(CC(N)=O)CC1.[Cl-]
InChIInChI=1S/C10H17N3O2.ClH/c1-3-10(15)12-4-6-13(2,7-5-12)8-9(11)14;/h3H,1,4-8H2,2H3,(H-,11,14);1H
InChIKeyRNXXODFKHHJZRZ-UHFFFAOYSA-N
MW247.73 g/mol
LogP-4.05
Rot. Bonds3

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

2-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide chloride (PubChem CID 18793256) has the molecular formula C10H18ClN3O2 and a molecular weight of 247.73 g/mol. Its IUPAC name is 2-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide chloride.

Molecular Properties

Compound Name2-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide chloride
PubChem CID18793256
Molecular FormulaC10H18ClN3O2
Molecular Weight247.73 g/mol
Exact Mass247.11
IUPAC Name2-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide chloride
SMILESC=CC(=O)N1CC[N+](C)(CC(N)=O)CC1.[Cl-]
InChIInChI=1S/C10H17N3O2.ClH/c1-3-10(15)12-4-6-13(2,7-5-12)8-9(11)14;/h3H,1,4-8H2,2H3,(H-,11,14);1H
InChIKeyRNXXODFKHHJZRZ-UHFFFAOYSA-N
XLogP-4.05
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 5-4.05
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-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide chloride?
The IUPAC name of 2-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide chloride (CID 18793256) is 2-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide chloride.
What is the SMILES notation for 2-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide chloride?
The canonical SMILES for 2-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide chloride is C=CC(=O)N1CC[N+](C)(CC(N)=O)CC1.[Cl-].
What is the InChIKey of 2-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide chloride?
The InChIKey is RNXXODFKHHJZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2.ClH/c1-3-10(15)12-4-6-13(2,7-5-12)8-9(11)14;/h3H,1,4-8H2,2H3,(H-,11,14);1H.
What are the key properties of 2-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide chloride?
2-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide chloride has a molecular weight of 247.73 g/mol, XLogP of -4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide chloride is sourced from PubChem (CID 18793256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).