4-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]butanoate

C12H22N2O3 — CID 118143328

IUPAC4-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]butanoate
SMILESC=CC(=O)NCCC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C12H22N2O3/c1-4-11(15)13-8-6-10-14(2,3)9-5-7-12(16)17/h4H,1,5-10H2,2-3H3,(H-,13,15,16,17)
InChIKeyADEJOVODVABLGJ-UHFFFAOYSA-N
MW242.32 g/mol
LogP-0.71
Rot. Bonds9

About 4-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]butanoate

4-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]butanoate (PubChem CID 118143328) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]butanoate.

Molecular Properties

Compound Name4-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]butanoate
PubChem CID118143328
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name4-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]butanoate
SMILESC=CC(=O)NCCC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C12H22N2O3/c1-4-11(15)13-8-6-10-14(2,3)9-5-7-12(16)17/h4H,1,5-10H2,2-3H3,(H-,13,15,16,17)
InChIKeyADEJOVODVABLGJ-UHFFFAOYSA-N
XLogP-0.71
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Poly(carboxybetaine acrylamide)
CID 12851415
4-(2-Acrylamido-2-methylpropyldimethylammonio)butanoate
CID 22492628
3-[(3-Acrylamidopropyl)dimethylammonium] propanoate
CID 169093048
Sodium 4-acrylamidobutanoate
CID 129762694
3-Carboxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 17865166
Trimethyl-[3-(prop-2-enoylamino)propyl]azanium acetate
CID 21902279
Ethyl 4-(prop-2-enoylamino)butanoate
CID 22081735
Methyl 4-(prop-2-enoylamino)butanoate
CID 54008551
N-[3-(dimethylamino)propyl]prop-2-enamide;pyrrolidin-2-one
CID 66896671
[2-(Carboxymethyl)-3-(prop-2-enoylamino)propyl]-dimethylazanium bromide
CID 87363353
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-[3-(prop-2-enoylamino)propyl]azaniumyl]butanoate?
The IUPAC name of 4-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]butanoate (CID 118143328) is 4-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]butanoate.
What is the SMILES notation for 4-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]butanoate?
The canonical SMILES for 4-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]butanoate is C=CC(=O)NCCC[N+](C)(C)CCCC(=O)[O-].
What is the InChIKey of 4-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]butanoate?
The InChIKey is ADEJOVODVABLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-4-11(15)13-8-6-10-14(2,3)9-5-7-12(16)17/h4H,1,5-10H2,2-3H3,(H-,13,15,16,17).
What are the key properties of 4-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]butanoate?
4-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]butanoate has a molecular weight of 242.32 g/mol, XLogP of -0.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]butanoate is sourced from PubChem (CID 118143328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).