3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide

C12H22N3O2+ — CID 18793248

IUPAC3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide
SMILESC=CC(=O)N1CC[N+](CC)(CCC(N)=O)CC1
InChIInChI=1S/C12H21N3O2/c1-3-12(17)14-6-9-15(4-2,10-7-14)8-5-11(13)16/h3H,1,4-10H2,2H3,(H-,13,16)/p+1
InChIKeyWNRREVJRACNJRZ-UHFFFAOYSA-O
MW240.33 g/mol
LogP-0.27
Rot. Bonds5

About 3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide

3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide (PubChem CID 18793248) has the molecular formula C12H22N3O2+ and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide
PubChem CID18793248
Molecular FormulaC12H22N3O2+
Molecular Weight240.33 g/mol
Exact Mass240.17
IUPAC Name3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide
SMILESC=CC(=O)N1CC[N+](CC)(CCC(N)=O)CC1
InChIInChI=1S/C12H21N3O2/c1-3-12(17)14-6-9-15(4-2,10-7-14)8-5-11(13)16/h3H,1,4-10H2,2H3,(H-,13,16)/p+1
InChIKeyWNRREVJRACNJRZ-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

4-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide chloride
CID 18793267
3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide chloride
CID 18793287
4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide
CID 18793251
1-piperidin-1-ylprop-2-en-1-one;prop-2-enamide
CID 70414957
1-(azetidin-1-yl)prop-2-en-1-one
CID 25230596
1-(4,4-dimethylpiperidin-1-yl)prop-2-en-1-one;ethane;propane
CID 167457745
acetaldehyde;1-pyrrolidin-1-ylprop-2-en-1-one
CID 156736748
N,N-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide
CID 60949594
2-(4-prop-2-enoylpiperazin-1-yl)ethyl acetate
CID 159707126
1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 166662828
N,N-dimethyl-4-prop-2-enoylpiperazine-1-sulfonamide
CID 60949795
1-(4-methylpiperazin-1-yl)prop-2-en-1-one;1-piperidin-1-ylprop-2-en-1-one
CID 70520596

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of 3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide (CID 18793248) is 3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for 3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for 3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide is C=CC(=O)N1CC[N+](CC)(CCC(N)=O)CC1.
What is the InChIKey of 3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is WNRREVJRACNJRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21N3O2/c1-3-12(17)14-6-9-15(4-2,10-7-14)8-5-11(13)16/h3H,1,4-10H2,2H3,(H-,13,16)/p+1.
What are the key properties of 3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide?
3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide 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 3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 18793248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).