ethyl 2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetate

C19H21ClN2O5 — CID 166629457

IUPACethyl 2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetate
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCC(=O)OCC)CCOCC1
InChIInChI=1S/C19H21ClN2O5/c1-3-16(23)22(15-7-5-6-14(20)12-15)19(8-10-26-11-9-19)18(25)21-13-17(24)27-4-2/h1,5-7,12H,4,8-11,13H2,2H3,(H,21,25)
InChIKeyCXPYGJVZRDNCFV-UHFFFAOYSA-N
MW392.84 g/mol
LogP1.53
Rot. Bonds6

About ethyl 2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetate

ethyl 2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetate (PubChem CID 166629457) has the molecular formula C19H21ClN2O5 and a molecular weight of 392.84 g/mol. Its IUPAC name is ethyl 2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetate
PubChem CID166629457
Molecular FormulaC19H21ClN2O5
Molecular Weight392.84 g/mol
Exact Mass392.11
IUPAC Nameethyl 2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetate
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCC(=O)OCC)CCOCC1
InChIInChI=1S/C19H21ClN2O5/c1-3-16(23)22(15-7-5-6-14(20)12-15)19(8-10-26-11-9-19)18(25)21-13-17(24)27-4-2/h1,5-7,12H,4,8-11,13H2,2H3,(H,21,25)
InChIKeyCXPYGJVZRDNCFV-UHFFFAOYSA-N
XLogP1.53
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]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 ethyl 2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetate (CID 166629457) is ethyl 2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetate is C#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCC(=O)OCC)CCOCC1.
What is the InChIKey of ethyl 2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetate?
The InChIKey is CXPYGJVZRDNCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5/c1-3-16(23)22(15-7-5-6-14(20)12-15)19(8-10-26-11-9-19)18(25)21-13-17(24)27-4-2/h1,5-7,12H,4,8-11,13H2,2H3,(H,21,25).
What are the key properties of ethyl 2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetate?
ethyl 2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetate has a molecular weight of 392.84 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetate is sourced from PubChem (CID 166629457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).