4-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]butanoate

C11H20N2O3 — CID 172765436

IUPAC4-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]butanoate
SMILESC=CC(=O)NCC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C11H20N2O3/c1-4-10(14)12-7-9-13(2,3)8-5-6-11(15)16/h4H,1,5-9H2,2-3H3,(H-,12,14,15,16)
InChIKeyMGBPGLWHTLOTFE-UHFFFAOYSA-N
MW228.29 g/mol
LogP-1.10
Rot. Bonds8

About 4-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]butanoate

4-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]butanoate (PubChem CID 172765436) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]butanoate.

Molecular Properties

Compound Name4-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]butanoate
PubChem CID172765436
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name4-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]butanoate
SMILESC=CC(=O)NCC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C11H20N2O3/c1-4-10(14)12-7-9-13(2,3)8-5-6-11(15)16/h4H,1,5-9H2,2-3H3,(H-,12,14,15,16)
InChIKeyMGBPGLWHTLOTFE-UHFFFAOYSA-N
XLogP-1.10
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-Acrylamido-2-methylpropyldimethylammonio)butanoate
CID 22492628
3-[(3-Acrylamidopropyl)dimethylammonium] propanoate
CID 169093048
Sodium 4-acrylamidobutanoate
CID 129762694
Ethyl 4-(prop-2-enoylamino)butanoate
CID 22081735
3-Carboxypropyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium
CID 22492629
Methyl 4-(prop-2-enoylamino)butanoate
CID 54008551
N-ethyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride
CID 70253202
N-methyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride
CID 70256315
4-(2,5-dioxopyrrol-1-yl)-N-[2-(methylamino)ethyl]butanamide
CID 70980840
3-[Dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]propanoate
CID 87122204
3-[(Dimethylamino)methyl]-4-(prop-2-enoylamino)butanoic acid
CID 87363354
Methyl 4-oxo-4-[4-(prop-2-enoylamino)butylamino]butanoate
CID 87413347

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]butanoate?
The IUPAC name of 4-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]butanoate (CID 172765436) is 4-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]butanoate.
What is the SMILES notation for 4-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]butanoate?
The canonical SMILES for 4-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]butanoate is C=CC(=O)NCC[N+](C)(C)CCCC(=O)[O-].
What is the InChIKey of 4-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]butanoate?
The InChIKey is MGBPGLWHTLOTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-4-10(14)12-7-9-13(2,3)8-5-6-11(15)16/h4H,1,5-9H2,2-3H3,(H-,12,14,15,16).
What are the key properties of 4-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]butanoate?
4-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]butanoate has a molecular weight of 228.29 g/mol, XLogP of -1.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]butanoate is sourced from PubChem (CID 172765436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).