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

C12H22ClN3O2 — CID 18793250

IUPAC4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide chloride
SMILESC=CC(=O)N1CC[N+](C)(CCCC(N)=O)CC1.[Cl-]
InChIInChI=1S/C12H21N3O2.ClH/c1-3-12(17)14-6-9-15(2,10-7-14)8-4-5-11(13)16;/h3H,1,4-10H2,2H3,(H-,13,16);1H
InChIKeyQGCLXWOSNOOTEY-UHFFFAOYSA-N
MW275.78 g/mol
LogP-3.27
Rot. Bonds5

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

4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide chloride (PubChem CID 18793250) has the molecular formula C12H22ClN3O2 and a molecular weight of 275.78 g/mol. Its IUPAC name is 4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide chloride.

Molecular Properties

Compound Name4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide chloride
PubChem CID18793250
Molecular FormulaC12H22ClN3O2
Molecular Weight275.78 g/mol
Exact Mass275.14
IUPAC Name4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide chloride
SMILESC=CC(=O)N1CC[N+](C)(CCCC(N)=O)CC1.[Cl-]
InChIInChI=1S/C12H21N3O2.ClH/c1-3-12(17)14-6-9-15(2,10-7-14)8-4-5-11(13)16;/h3H,1,4-10H2,2H3,(H-,13,16);1H
InChIKeyQGCLXWOSNOOTEY-UHFFFAOYSA-N
XLogP-3.27
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 5-3.27
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 4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide chloride?
The IUPAC name of 4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide chloride (CID 18793250) is 4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide chloride.
What is the SMILES notation for 4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide chloride?
The canonical SMILES for 4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide chloride is C=CC(=O)N1CC[N+](C)(CCCC(N)=O)CC1.[Cl-].
What is the InChIKey of 4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide chloride?
The InChIKey is QGCLXWOSNOOTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2.ClH/c1-3-12(17)14-6-9-15(2,10-7-14)8-4-5-11(13)16;/h3H,1,4-10H2,2H3,(H-,13,16);1H.
What are the key properties of 4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide chloride?
4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide chloride has a molecular weight of 275.78 g/mol, XLogP of -3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide chloride is sourced from PubChem (CID 18793250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).