propyl 2-(dimethylamino)-2-(prop-2-enoylamino)acetate;2-(trimethylazaniumyl)acetate

C15H29N3O5 — CID 87689310

IUPACpropyl 2-(dimethylamino)-2-(prop-2-enoylamino)acetate;2-(trimethylazaniumyl)acetate
SMILESC=CC(=O)NC(C(=O)OCCC)N(C)C.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C10H18N2O3.C5H11NO2/c1-5-7-15-10(14)9(12(3)4)11-8(13)6-2;1-6(2,3)4-5(7)8/h6,9H,2,5,7H2,1,3-4H3,(H,11,13);4H2,1-3H3
InChIKeyZWAFZJMQPUREOP-UHFFFAOYSA-N
MW331.41 g/mol
LogP-1.43
Rot. Bonds8

About propyl 2-(dimethylamino)-2-(prop-2-enoylamino)acetate;2-(trimethylazaniumyl)acetate

propyl 2-(dimethylamino)-2-(prop-2-enoylamino)acetate;2-(trimethylazaniumyl)acetate (PubChem CID 87689310) has the molecular formula C15H29N3O5 and a molecular weight of 331.41 g/mol. Its IUPAC name is propyl 2-(dimethylamino)-2-(prop-2-enoylamino)acetate;2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Namepropyl 2-(dimethylamino)-2-(prop-2-enoylamino)acetate;2-(trimethylazaniumyl)acetate
PubChem CID87689310
Molecular FormulaC15H29N3O5
Molecular Weight331.41 g/mol
Exact Mass331.21
IUPAC Namepropyl 2-(dimethylamino)-2-(prop-2-enoylamino)acetate;2-(trimethylazaniumyl)acetate
SMILESC=CC(=O)NC(C(=O)OCCC)N(C)C.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C10H18N2O3.C5H11NO2/c1-5-7-15-10(14)9(12(3)4)11-8(13)6-2;1-6(2,3)4-5(7)8/h6,9H,2,5,7H2,1,3-4H3,(H,11,13);4H2,1-3H3
InChIKeyZWAFZJMQPUREOP-UHFFFAOYSA-N
XLogP-1.43
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 5-1.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze propyl 2-(dimethylamino)-2-(prop-2-enoylamino)acetate;2-(trimethylazaniumyl)acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl 2-(dimethylamino)-2-(prop-2-enoylamino)acetate;2-(trimethylazaniumyl)acetate?
The IUPAC name of propyl 2-(dimethylamino)-2-(prop-2-enoylamino)acetate;2-(trimethylazaniumyl)acetate (CID 87689310) is propyl 2-(dimethylamino)-2-(prop-2-enoylamino)acetate;2-(trimethylazaniumyl)acetate.
What is the SMILES notation for propyl 2-(dimethylamino)-2-(prop-2-enoylamino)acetate;2-(trimethylazaniumyl)acetate?
The canonical SMILES for propyl 2-(dimethylamino)-2-(prop-2-enoylamino)acetate;2-(trimethylazaniumyl)acetate is C=CC(=O)NC(C(=O)OCCC)N(C)C.C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of propyl 2-(dimethylamino)-2-(prop-2-enoylamino)acetate;2-(trimethylazaniumyl)acetate?
The InChIKey is ZWAFZJMQPUREOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3.C5H11NO2/c1-5-7-15-10(14)9(12(3)4)11-8(13)6-2;1-6(2,3)4-5(7)8/h6,9H,2,5,7H2,1,3-4H3,(H,11,13);4H2,1-3H3.
What are the key properties of propyl 2-(dimethylamino)-2-(prop-2-enoylamino)acetate;2-(trimethylazaniumyl)acetate?
propyl 2-(dimethylamino)-2-(prop-2-enoylamino)acetate;2-(trimethylazaniumyl)acetate has a molecular weight of 331.41 g/mol, XLogP of -1.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(dimethylamino)-2-(prop-2-enoylamino)acetate;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 87689310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).