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

C12H22N3O2+ — CID 18793251

IUPAC4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide
SMILESC=CC(=O)N1CC[N+](C)(CCCC(N)=O)CC1
InChIInChI=1S/C12H21N3O2/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)/p+1
InChIKeyHOUHXGSXQGQJBP-UHFFFAOYSA-O
MW240.33 g/mol
LogP-0.27
Rot. Bonds5

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

4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide (PubChem CID 18793251) has the molecular formula C12H22N3O2+ and a molecular weight of 240.33 g/mol. Its IUPAC name is 4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide.

Molecular Properties

Compound Name4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide
PubChem CID18793251
Molecular FormulaC12H22N3O2+
Molecular Weight240.33 g/mol
Exact Mass240.17
IUPAC Name4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide
SMILESC=CC(=O)N1CC[N+](C)(CCCC(N)=O)CC1
InChIInChI=1S/C12H21N3O2/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)/p+1
InChIKeyHOUHXGSXQGQJBP-UHFFFAOYSA-O
XLogP-0.27
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 5-0.27
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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Related Compounds

3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide chloride
CID 18793287
4-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide chloride
CID 18793267
3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide
CID 18793248
ethyl 4-methyl-4-nonylpiperazin-4-ium-1-carboxylate iodide
CID 3066335
ethyl 4-methyl-4-tetradecylpiperazin-4-ium-1-carboxylate bromide
CID 24842338
1-piperidin-1-ylprop-2-en-1-one;prop-2-enamide
CID 70414957
1-(azetidin-1-yl)prop-2-en-1-one
CID 25230596
3-bromo-1-[4-[2-[4-(3-bromopropanoyl)-1-methylpiperazin-1-ium-1-yl]ethyl]-4-methylpiperazin-4-ium-1-yl]propan-1-one
CID 24842411
3-[4-methyl-4-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1-(2-methylprop-2-enoyloxymethyl)piperazine-1,4-diium-1-yl]propane-1-sulfonate;3-[1-methyl-4-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-1-ium-1-yl]propane-1-sulfonate;3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate
CID 167555698
acetaldehyde;1-pyrrolidin-1-ylprop-2-en-1-one
CID 156736748
1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one
CID 24945823
2-(3-hydroxy-1-prop-2-enoylpiperidin-3-yl)acetamide
CID 139015440

Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide?
The IUPAC name of 4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide (CID 18793251) is 4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide.
What is the SMILES notation for 4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide?
The canonical SMILES for 4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide is C=CC(=O)N1CC[N+](C)(CCCC(N)=O)CC1.
What is the InChIKey of 4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide?
The InChIKey is HOUHXGSXQGQJBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21N3O2/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)/p+1.
What are the key properties of 4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide?
4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide has a molecular weight of 240.33 g/mol, XLogP of -0.27, 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 is sourced from PubChem (CID 18793251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).