tert-butyl 7-[[2-oxo-2-(propylamino)ethyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate

C19H29N3O3 — CID 56787307

IUPACtert-butyl 7-[[2-oxo-2-(propylamino)ethyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCCNC(=O)CNc1ccc2c(c1)N(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C19H29N3O3/c1-5-10-20-17(23)13-21-15-9-8-14-7-6-11-22(16(14)12-15)18(24)25-19(2,3)4/h8-9,12,21H,5-7,10-11,13H2,1-4H3,(H,20,23)
InChIKeyAMHRKACGXRHFHB-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.31
Rot. Bonds5

About tert-butyl 7-[[2-oxo-2-(propylamino)ethyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 7-[[2-oxo-2-(propylamino)ethyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 56787307) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl 7-[[2-oxo-2-(propylamino)ethyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[2-oxo-2-(propylamino)ethyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID56787307
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Nametert-butyl 7-[[2-oxo-2-(propylamino)ethyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCCNC(=O)CNc1ccc2c(c1)N(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C19H29N3O3/c1-5-10-20-17(23)13-21-15-9-8-14-7-6-11-22(16(14)12-15)18(24)25-19(2,3)4/h8-9,12,21H,5-7,10-11,13H2,1-4H3,(H,20,23)
InChIKeyAMHRKACGXRHFHB-UHFFFAOYSA-N
XLogP3.31
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[2-oxo-2-(propylamino)ethyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 7-[[2-oxo-2-(propylamino)ethyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 56787307) is tert-butyl 7-[[2-oxo-2-(propylamino)ethyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[[2-oxo-2-(propylamino)ethyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 7-[[2-oxo-2-(propylamino)ethyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate is CCCNC(=O)CNc1ccc2c(c1)N(C(=O)OC(C)(C)C)CCC2.
What is the InChIKey of tert-butyl 7-[[2-oxo-2-(propylamino)ethyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is AMHRKACGXRHFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-5-10-20-17(23)13-21-15-9-8-14-7-6-11-22(16(14)12-15)18(24)25-19(2,3)4/h8-9,12,21H,5-7,10-11,13H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl 7-[[2-oxo-2-(propylamino)ethyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 7-[[2-oxo-2-(propylamino)ethyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[2-oxo-2-(propylamino)ethyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 56787307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).