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

C13H24N2O3 — CID 22492628

IUPAC4-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]butanoate
SMILESC=CC(=O)NC(C)(C)C[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C13H24N2O3/c1-6-11(16)14-13(2,3)10-15(4,5)9-7-8-12(17)18/h6H,1,7-10H2,2-5H3,(H-,14,16,17,18)
InChIKeyHFXVGMWJAXIEGF-UHFFFAOYSA-N
MW256.35 g/mol
LogP-0.33
Rot. Bonds8

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

4-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]butanoate (PubChem CID 22492628) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]butanoate.

Molecular Properties

Compound Name4-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]butanoate
PubChem CID22492628
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name4-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]butanoate
SMILESC=CC(=O)NC(C)(C)C[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C13H24N2O3/c1-6-11(16)14-13(2,3)10-15(4,5)9-7-8-12(17)18/h6H,1,7-10H2,2-5H3,(H-,14,16,17,18)
InChIKeyHFXVGMWJAXIEGF-UHFFFAOYSA-N
XLogP-0.33
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 5-0.33
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

6-(2-Acrylamido-2-methylpropyldimethylammonio)hexanoate
CID 89839294
3-Carboxypropyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium
CID 22492629
4-[Dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]butanoate
CID 118143328
4-[Dimethyl-[4-(prop-2-enoylamino)butyl]azaniumyl]butanoate
CID 118143385
4-[Dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]butanoate
CID 118143821
4-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
CID 134329085
Methyl 4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoate
CID 134339664
Sodium 4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoate
CID 141753041
Ethane;4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
CID 142609285
4-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoate
CID 148212290
4-[Dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]butanoate
CID 156739259
4-[Dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate
CID 156739262

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]butanoate?
The IUPAC name of 4-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]butanoate (CID 22492628) is 4-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]butanoate.
What is the SMILES notation for 4-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]butanoate?
The canonical SMILES for 4-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]butanoate is C=CC(=O)NC(C)(C)C[N+](C)(C)CCCC(=O)[O-].
What is the InChIKey of 4-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]butanoate?
The InChIKey is HFXVGMWJAXIEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-6-11(16)14-13(2,3)10-15(4,5)9-7-8-12(17)18/h6H,1,7-10H2,2-5H3,(H-,14,16,17,18).
What are the key properties of 4-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]butanoate?
4-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]butanoate has a molecular weight of 256.35 g/mol, XLogP of -0.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]butanoate is sourced from PubChem (CID 22492628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).