tert-butyl 6-[[3-(aminomethyl)-8-chloro-7-methoxyquinoxalin-2-yl]amino]hexanoate

C20H29ClN4O3 — CID 158891300

IUPACtert-butyl 6-[[3-(aminomethyl)-8-chloro-7-methoxyquinoxalin-2-yl]amino]hexanoate
SMILESCOc1ccc2nc(CN)c(NCCCCCC(=O)OC(C)(C)C)nc2c1Cl
InChIInChI=1S/C20H29ClN4O3/c1-20(2,3)28-16(26)8-6-5-7-11-23-19-14(12-22)24-13-9-10-15(27-4)17(21)18(13)25-19/h9-10H,5-8,11-12,22H2,1-4H3,(H,23,25)
InChIKeySDCPAYAPVNJEKV-UHFFFAOYSA-N
MW408.93 g/mol
LogP4.06
Rot. Bonds9

About tert-butyl 6-[[3-(aminomethyl)-8-chloro-7-methoxyquinoxalin-2-yl]amino]hexanoate

tert-butyl 6-[[3-(aminomethyl)-8-chloro-7-methoxyquinoxalin-2-yl]amino]hexanoate (PubChem CID 158891300) has the molecular formula C20H29ClN4O3 and a molecular weight of 408.93 g/mol. Its IUPAC name is tert-butyl 6-[[3-(aminomethyl)-8-chloro-7-methoxyquinoxalin-2-yl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-[[3-(aminomethyl)-8-chloro-7-methoxyquinoxalin-2-yl]amino]hexanoate
PubChem CID158891300
Molecular FormulaC20H29ClN4O3
Molecular Weight408.93 g/mol
Exact Mass408.19
IUPAC Nametert-butyl 6-[[3-(aminomethyl)-8-chloro-7-methoxyquinoxalin-2-yl]amino]hexanoate
SMILESCOc1ccc2nc(CN)c(NCCCCCC(=O)OC(C)(C)C)nc2c1Cl
InChIInChI=1S/C20H29ClN4O3/c1-20(2,3)28-16(26)8-6-5-7-11-23-19-14(12-22)24-13-9-10-15(27-4)17(21)18(13)25-19/h9-10H,5-8,11-12,22H2,1-4H3,(H,23,25)
InChIKeySDCPAYAPVNJEKV-UHFFFAOYSA-N
XLogP4.06
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[[3-(aminomethyl)-8-chloro-7-methoxyquinoxalin-2-yl]amino]hexanoate with MolForge

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Related Compounds

tert-butyl 6-[(3,8-dichloro-7-methoxyquinoxalin-2-yl)amino]hexanoate
CID 158891299
tert-butyl 6-[(3-chloro-7-methoxyquinoxalin-2-yl)amino]hexanoate
CID 158488218
tert-butyl 6-[[3-(aminomethyl)-7-(2-morpholin-4-ylethoxy)quinoxalin-2-yl]amino]hexanoate
CID 160557752
tert-butyl 6-[(6-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
CID 160504434
tert-butyl 18-chlorooctadecanoate
CID 155896070
tert-butyl 12-chlorododecanoate
CID 155893322
tert-butyl 7-[[amino-(2-methoxyanilino)methylidene]amino]heptanoate
CID 111811346
6-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]hexanoic acid
CID 22693111
methyl 6-[(5-chloro-2-methoxypyrimidin-4-yl)amino]hexanoate
CID 80753174
tert-butyl 6-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
CID 162164022
tert-butyl 3-(2-methoxyanilino)propanoate
CID 103231727
tert-butyl 14-(2-chloroethylamino)tetradecanoate
CID 178028666

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[3-(aminomethyl)-8-chloro-7-methoxyquinoxalin-2-yl]amino]hexanoate?
The IUPAC name of tert-butyl 6-[[3-(aminomethyl)-8-chloro-7-methoxyquinoxalin-2-yl]amino]hexanoate (CID 158891300) is tert-butyl 6-[[3-(aminomethyl)-8-chloro-7-methoxyquinoxalin-2-yl]amino]hexanoate.
What is the SMILES notation for tert-butyl 6-[[3-(aminomethyl)-8-chloro-7-methoxyquinoxalin-2-yl]amino]hexanoate?
The canonical SMILES for tert-butyl 6-[[3-(aminomethyl)-8-chloro-7-methoxyquinoxalin-2-yl]amino]hexanoate is COc1ccc2nc(CN)c(NCCCCCC(=O)OC(C)(C)C)nc2c1Cl.
What is the InChIKey of tert-butyl 6-[[3-(aminomethyl)-8-chloro-7-methoxyquinoxalin-2-yl]amino]hexanoate?
The InChIKey is SDCPAYAPVNJEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4O3/c1-20(2,3)28-16(26)8-6-5-7-11-23-19-14(12-22)24-13-9-10-15(27-4)17(21)18(13)25-19/h9-10H,5-8,11-12,22H2,1-4H3,(H,23,25).
What are the key properties of tert-butyl 6-[[3-(aminomethyl)-8-chloro-7-methoxyquinoxalin-2-yl]amino]hexanoate?
tert-butyl 6-[[3-(aminomethyl)-8-chloro-7-methoxyquinoxalin-2-yl]amino]hexanoate has a molecular weight of 408.93 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[3-(aminomethyl)-8-chloro-7-methoxyquinoxalin-2-yl]amino]hexanoate is sourced from PubChem (CID 158891300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).