tert-butyl 2,2,4-tris(methylamino)quinoline-1-carboxylate

C17H26N4O2 — CID 174377153

IUPACtert-butyl 2,2,4-tris(methylamino)quinoline-1-carboxylate
SMILESCNC1=CC(NC)(NC)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C17H26N4O2/c1-16(2,3)23-15(22)21-14-10-8-7-9-12(14)13(18-4)11-17(21,19-5)20-6/h7-11,18-20H,1-6H3
InChIKeyZEOZNHWSPGBCNL-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.09
Rot. Bonds3

About tert-butyl 2,2,4-tris(methylamino)quinoline-1-carboxylate

tert-butyl 2,2,4-tris(methylamino)quinoline-1-carboxylate (PubChem CID 174377153) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl 2,2,4-tris(methylamino)quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2,4-tris(methylamino)quinoline-1-carboxylate
PubChem CID174377153
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Nametert-butyl 2,2,4-tris(methylamino)quinoline-1-carboxylate
SMILESCNC1=CC(NC)(NC)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C17H26N4O2/c1-16(2,3)23-15(22)21-14-10-8-7-9-12(14)13(18-4)11-17(21,19-5)20-6/h7-11,18-20H,1-6H3
InChIKeyZEOZNHWSPGBCNL-UHFFFAOYSA-N
XLogP2.09
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-hydroperoxy-2-methyl-3-methylideneindole-1-carboxylate
CID 10356140
tert-butyl 3-oxo-2,2-bis(prop-2-enyl)indole-1-carboxylate
CID 135029595
tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
CID 66771877
tert-butyl 4-(bromomethyl)-2,2-dimethyl-6-phenylquinoline-1-carboxylate
CID 23433529
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
tert-butyl 4-oxospiro[2H-quinoline-3,2'-oxirane]-1-carboxylate
CID 138963331
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
CID 78438994
tert-butyl 9H-acridine-10-carboxylate
CID 102499784
tert-butyl (3S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-4H-1-benzazepine-1-carboxylate
CID 70106836
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
tert-butyl 3-oxo-2-phenyl-2H-indole-1-carboxylate
CID 141389257
tert-butyl 4-[(1-benzoyl-2,2-dimethylquinolin-4-yl)methyl]piperazine-1-carboxylate
CID 122714304

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2,4-tris(methylamino)quinoline-1-carboxylate?
The IUPAC name of tert-butyl 2,2,4-tris(methylamino)quinoline-1-carboxylate (CID 174377153) is tert-butyl 2,2,4-tris(methylamino)quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2,4-tris(methylamino)quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 2,2,4-tris(methylamino)quinoline-1-carboxylate is CNC1=CC(NC)(NC)N(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl 2,2,4-tris(methylamino)quinoline-1-carboxylate?
The InChIKey is ZEOZNHWSPGBCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-16(2,3)23-15(22)21-14-10-8-7-9-12(14)13(18-4)11-17(21,19-5)20-6/h7-11,18-20H,1-6H3.
What are the key properties of tert-butyl 2,2,4-tris(methylamino)quinoline-1-carboxylate?
tert-butyl 2,2,4-tris(methylamino)quinoline-1-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2,4-tris(methylamino)quinoline-1-carboxylate is sourced from PubChem (CID 174377153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).