tert-butyl 2-[[[3-(benzylcarbamoyl)-6-chloropyridazin-4-yl]amino]methyl]morpholine-4-carboxylate

C22H28ClN5O4 — CID 164598959

IUPACtert-butyl 2-[[[3-(benzylcarbamoyl)-6-chloropyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(CNc2cc(Cl)nnc2C(=O)NCc2ccccc2)C1
InChIInChI=1S/C22H28ClN5O4/c1-22(2,3)32-21(30)28-9-10-31-16(14-28)13-24-17-11-18(23)26-27-19(17)20(29)25-12-15-7-5-4-6-8-15/h4-8,11,16H,9-10,12-14H2,1-3H3,(H,24,26)(H,25,29)
InChIKeyLXIFXZMYZCRVMH-UHFFFAOYSA-N
MW461.95 g/mol
LogP3.11
Rot. Bonds6

About tert-butyl 2-[[[3-(benzylcarbamoyl)-6-chloropyridazin-4-yl]amino]methyl]morpholine-4-carboxylate

tert-butyl 2-[[[3-(benzylcarbamoyl)-6-chloropyridazin-4-yl]amino]methyl]morpholine-4-carboxylate (PubChem CID 164598959) has the molecular formula C22H28ClN5O4 and a molecular weight of 461.95 g/mol. Its IUPAC name is tert-butyl 2-[[[3-(benzylcarbamoyl)-6-chloropyridazin-4-yl]amino]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[3-(benzylcarbamoyl)-6-chloropyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
PubChem CID164598959
Molecular FormulaC22H28ClN5O4
Molecular Weight461.95 g/mol
Exact Mass461.18
IUPAC Nametert-butyl 2-[[[3-(benzylcarbamoyl)-6-chloropyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(CNc2cc(Cl)nnc2C(=O)NCc2ccccc2)C1
InChIInChI=1S/C22H28ClN5O4/c1-22(2,3)32-21(30)28-9-10-31-16(14-28)13-24-17-11-18(23)26-27-19(17)20(29)25-12-15-7-5-4-6-8-15/h4-8,11,16H,9-10,12-14H2,1-3H3,(H,24,26)(H,25,29)
InChIKeyLXIFXZMYZCRVMH-UHFFFAOYSA-N
XLogP3.11
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[[3-(benzylcarbamoyl)-6-chloropyridazin-4-yl]amino]methyl]morpholine-4-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[[6-chloro-3-(cyclopentylmethylcarbamoyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 172815016
tert-butyl 2-[(benzylamino)methyl]morpholine-4-carboxylate
CID 24730238
tert-butyl 2-[[(6-chloro-3-formyloxypyridazin-4-yl)amino]methyl]morpholine-4-carboxylate
CID 164942076
tert-butyl 4-[[[6-chloro-3-(ethylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 164599385
tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 164598987
benzyl N-(morpholin-2-ylmethyl)carbamate;tert-butyl 2-(phenylmethoxycarbonylaminomethyl)morpholine-4-carboxylate;dihydrochloride
CID 160880522
tert-butyl 2-[[[(1S)-2-phenylcyclopropyl]amino]methyl]morpholine-4-carboxylate
CID 70810940
tert-butyl 4-[[[6-chloro-3-(propan-2-ylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 174159641
tert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate
CID 141474930
benzyl 2-[(2,2-dimethylpropylamino)methyl]morpholine-4-carboxylate
CID 107254724
tert-butyl 2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholine-4-carboxylate
CID 90966020
tert-butyl (2R)-2-[[3-(hydroxymethyl)phenyl]methyl]morpholine-4-carboxylate
CID 67073062

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[3-(benzylcarbamoyl)-6-chloropyridazin-4-yl]amino]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[[3-(benzylcarbamoyl)-6-chloropyridazin-4-yl]amino]methyl]morpholine-4-carboxylate (CID 164598959) is tert-butyl 2-[[[3-(benzylcarbamoyl)-6-chloropyridazin-4-yl]amino]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[3-(benzylcarbamoyl)-6-chloropyridazin-4-yl]amino]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[[3-(benzylcarbamoyl)-6-chloropyridazin-4-yl]amino]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(CNc2cc(Cl)nnc2C(=O)NCc2ccccc2)C1.
What is the InChIKey of tert-butyl 2-[[[3-(benzylcarbamoyl)-6-chloropyridazin-4-yl]amino]methyl]morpholine-4-carboxylate?
The InChIKey is LXIFXZMYZCRVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O4/c1-22(2,3)32-21(30)28-9-10-31-16(14-28)13-24-17-11-18(23)26-27-19(17)20(29)25-12-15-7-5-4-6-8-15/h4-8,11,16H,9-10,12-14H2,1-3H3,(H,24,26)(H,25,29).
What are the key properties of tert-butyl 2-[[[3-(benzylcarbamoyl)-6-chloropyridazin-4-yl]amino]methyl]morpholine-4-carboxylate?
tert-butyl 2-[[[3-(benzylcarbamoyl)-6-chloropyridazin-4-yl]amino]methyl]morpholine-4-carboxylate has a molecular weight of 461.95 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[3-(benzylcarbamoyl)-6-chloropyridazin-4-yl]amino]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 164598959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).