3-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]propanoate

C10H18N2O3 — CID 87122204

IUPAC3-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]propanoate
SMILESC=CC(=O)NCC[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C10H18N2O3/c1-4-9(13)11-6-8-12(2,3)7-5-10(14)15/h4H,1,5-8H2,2-3H3,(H-,11,13,14,15)
InChIKeyXSDAQJRRLMTVJN-UHFFFAOYSA-N
MW214.26 g/mol
LogP-1.50
Rot. Bonds7

About 3-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]propanoate

3-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]propanoate (PubChem CID 87122204) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]propanoate.

Molecular Properties

Compound Name3-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]propanoate
PubChem CID87122204
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name3-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]propanoate
SMILESC=CC(=O)NCC[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C10H18N2O3/c1-4-9(13)11-6-8-12(2,3)7-5-10(14)15/h4H,1,5-8H2,2-3H3,(H-,11,13,14,15)
InChIKeyXSDAQJRRLMTVJN-UHFFFAOYSA-N
XLogP-1.50
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-1.50
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

Sodium 3-(prop-2-enamido)propanoate
CID 71756743
Poly(carboxybetaine acrylamide)
CID 12851415
Methyl 3-(prop-2-enamido)propanoate
CID 15609289
3-[(3-Acrylamidopropyl)dimethylammonio]propanoate, inverted exclamation markO95%
CID 12851416
N-(2-propionamidoethyl)acrylamide
CID 20653723
N-(2-(diethylamino)ethyl)-N-(3-(isopropylamino)-3-oxopropyl)-acrylamide
CID 139592629
3-[(3-Acrylamidopropyl)dimethylammonium] propanoate
CID 169093048
(3-Methoxy-3-oxopropyl)-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium chloride
CID 134926724
3-[Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate
CID 12851417
N-[2-[butyl(propyl)amino]ethyl]prop-2-enamide
CID 19756688
N-[2-[ethyl(propyl)amino]ethyl]prop-2-enamide
CID 19756697
N,N-dimethyl-3-(prop-2-enoylamino)propanamide
CID 19971020

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]propanoate?
The IUPAC name of 3-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]propanoate (CID 87122204) is 3-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]propanoate.
What is the SMILES notation for 3-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]propanoate?
The canonical SMILES for 3-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]propanoate is C=CC(=O)NCC[N+](C)(C)CCC(=O)[O-].
What is the InChIKey of 3-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]propanoate?
The InChIKey is XSDAQJRRLMTVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-4-9(13)11-6-8-12(2,3)7-5-10(14)15/h4H,1,5-8H2,2-3H3,(H-,11,13,14,15).
What are the key properties of 3-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]propanoate?
3-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]propanoate has a molecular weight of 214.26 g/mol, XLogP of -1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]propanoate is sourced from PubChem (CID 87122204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).