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

C12H22N2O3 — CID 156739259

IUPAC4-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]butanoate
SMILESC=C(C)C(=O)NCC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C12H22N2O3/c1-10(2)12(17)13-7-9-14(3,4)8-5-6-11(15)16/h1,5-9H2,2-4H3,(H-,13,15,16,17)
InChIKeyMSESZWFZDVVLBG-UHFFFAOYSA-N
MW242.32 g/mol
LogP-0.71
Rot. Bonds8

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

4-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]butanoate (PubChem CID 156739259) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]butanoate.

Molecular Properties

Compound Name4-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]butanoate
PubChem CID156739259
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name4-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]butanoate
SMILESC=C(C)C(=O)NCC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C12H22N2O3/c1-10(2)12(17)13-7-9-14(3,4)8-5-6-11(15)16/h1,5-9H2,2-4H3,(H-,13,15,16,17)
InChIKeyMSESZWFZDVVLBG-UHFFFAOYSA-N
XLogP-0.71
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 5-0.71
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-Carboxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 17865166
N-[2-(dibutylamino)ethyl]-2-methylprop-2-enamide
CID 18414859
4-[(2-Methylacryloyl)amino]butanoic acid
CID 18798151
acetic acid;N-[2-(diethylamino)ethyl]-2-methylprop-2-enamide
CID 19969290
2-[Dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]acetate
CID 57539285
Butyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
CID 58692088
N-[2-[butyl(methyl)amino]ethyl]-2-methylprop-2-enamide
CID 87120194
3-[Dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]propanoate
CID 87122114
3-Carboxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium hydroxide
CID 88088288
Acetyl 4-(2-methylprop-2-enoylamino)butaneperoxoate
CID 88163961
acetic acid;N-(2-aminoethyl)-2-methylprop-2-enamide;azane
CID 88199184

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]butanoate?
The IUPAC name of 4-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]butanoate (CID 156739259) is 4-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]butanoate.
What is the SMILES notation for 4-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]butanoate?
The canonical SMILES for 4-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]butanoate is C=C(C)C(=O)NCC[N+](C)(C)CCCC(=O)[O-].
What is the InChIKey of 4-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]butanoate?
The InChIKey is MSESZWFZDVVLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-10(2)12(17)13-7-9-14(3,4)8-5-6-11(15)16/h1,5-9H2,2-4H3,(H-,13,15,16,17).
What are the key properties of 4-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]butanoate?
4-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]butanoate has a molecular weight of 242.32 g/mol, XLogP of -0.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]butanoate is sourced from PubChem (CID 156739259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).