tert-butyl 2-[2-[3-(prop-2-enoylamino)propanoylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate

C22H31N3O4 — CID 166413377

IUPACtert-butyl 2-[2-[3-(prop-2-enoylamino)propanoylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESC=CC(=O)NCCC(=O)NCCC1CCc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31N3O4/c1-5-19(26)23-15-13-20(27)24-14-12-17-11-10-16-8-6-7-9-18(16)25(17)21(28)29-22(2,3)4/h5-9,17H,1,10-15H2,2-4H3,(H,23,26)(H,24,27)
InChIKeyQOKACDVJCNBAJY-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.94
Rot. Bonds7

About tert-butyl 2-[2-[3-(prop-2-enoylamino)propanoylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 2-[2-[3-(prop-2-enoylamino)propanoylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 166413377) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-(prop-2-enoylamino)propanoylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[3-(prop-2-enoylamino)propanoylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID166413377
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Nametert-butyl 2-[2-[3-(prop-2-enoylamino)propanoylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESC=CC(=O)NCCC(=O)NCCC1CCc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31N3O4/c1-5-19(26)23-15-13-20(27)24-14-12-17-11-10-16-8-6-7-9-18(16)25(17)21(28)29-22(2,3)4/h5-9,17H,1,10-15H2,2-4H3,(H,23,26)(H,24,27)
InChIKeyQOKACDVJCNBAJY-UHFFFAOYSA-N
XLogP2.94
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-[3-(prop-2-enoylamino)propanoylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate 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 tert-butyl 2-[2-[3-(prop-2-enoylamino)propanoylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[3-(prop-2-enoylamino)propanoylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 166413377) is tert-butyl 2-[2-[3-(prop-2-enoylamino)propanoylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[3-(prop-2-enoylamino)propanoylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[3-(prop-2-enoylamino)propanoylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate is C=CC(=O)NCCC(=O)NCCC1CCc2ccccc2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[3-(prop-2-enoylamino)propanoylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is QOKACDVJCNBAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-5-19(26)23-15-13-20(27)24-14-12-17-11-10-16-8-6-7-9-18(16)25(17)21(28)29-22(2,3)4/h5-9,17H,1,10-15H2,2-4H3,(H,23,26)(H,24,27).
What are the key properties of tert-butyl 2-[2-[3-(prop-2-enoylamino)propanoylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 2-[2-[3-(prop-2-enoylamino)propanoylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[3-(prop-2-enoylamino)propanoylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 166413377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).