tert-butyl 4-[[[6-chloro-3-(ethylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate

C18H28ClN5O3 — CID 164599385

IUPACtert-butyl 4-[[[6-chloro-3-(ethylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCCNC(=O)c1nnc(Cl)cc1NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H28ClN5O3/c1-5-20-16(25)15-13(10-14(19)22-23-15)21-11-12-6-8-24(9-7-12)17(26)27-18(2,3)4/h10,12H,5-9,11H2,1-4H3,(H,20,25)(H,21,22)
InChIKeyIRKKHAROJUMYCO-UHFFFAOYSA-N
MW397.91 g/mol
LogP2.94
Rot. Bonds5

About tert-butyl 4-[[[6-chloro-3-(ethylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[6-chloro-3-(ethylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 164599385) has the molecular formula C18H28ClN5O3 and a molecular weight of 397.91 g/mol. Its IUPAC name is tert-butyl 4-[[[6-chloro-3-(ethylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[6-chloro-3-(ethylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID164599385
Molecular FormulaC18H28ClN5O3
Molecular Weight397.91 g/mol
Exact Mass397.19
IUPAC Nametert-butyl 4-[[[6-chloro-3-(ethylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCCNC(=O)c1nnc(Cl)cc1NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H28ClN5O3/c1-5-20-16(25)15-13(10-14(19)22-23-15)21-11-12-6-8-24(9-7-12)17(26)27-18(2,3)4/h10,12H,5-9,11H2,1-4H3,(H,20,25)(H,21,22)
InChIKeyIRKKHAROJUMYCO-UHFFFAOYSA-N
XLogP2.94
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[[6-chloro-3-(ethylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 164598987
tert-butyl 4-[[[6-chloro-3-(propan-2-ylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 174159641
tert-butyl 4-[[(6-chloro-3-cyclopropylpyridazin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 155594602
tert-butyl 2-[[[6-chloro-3-(cyclopentylmethylcarbamoyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 172815016
6-chloro-4-[(1-methylpiperidin-4-yl)methylamino]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 164599044
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 144627218
tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate
CID 172737392
tert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate
CID 164599396
tert-butyl 2-[[[3-(benzylcarbamoyl)-6-chloropyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 164598959
tert-butyl 4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
CID 79699650
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[6-chloro-3-(ethylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[6-chloro-3-(ethylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 164599385) is tert-butyl 4-[[[6-chloro-3-(ethylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[6-chloro-3-(ethylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[6-chloro-3-(ethylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate is CCNC(=O)c1nnc(Cl)cc1NCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[[6-chloro-3-(ethylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is IRKKHAROJUMYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN5O3/c1-5-20-16(25)15-13(10-14(19)22-23-15)21-11-12-6-8-24(9-7-12)17(26)27-18(2,3)4/h10,12H,5-9,11H2,1-4H3,(H,20,25)(H,21,22).
What are the key properties of tert-butyl 4-[[[6-chloro-3-(ethylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[6-chloro-3-(ethylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 397.91 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[6-chloro-3-(ethylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 164599385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).