tert-butyl 4-[4-[azetidine-3-carbonyl-(6-chloropyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate

C24H30ClN5O3 — CID 90012763

IUPACtert-butyl 4-[4-[azetidine-3-carbonyl-(6-chloropyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(N(C(=O)C3CNC3)c3ccc(Cl)nn3)cc2)CC1
InChIInChI=1S/C24H30ClN5O3/c1-24(2,3)33-23(32)29-12-10-17(11-13-29)16-4-6-19(7-5-16)30(22(31)18-14-26-15-18)21-9-8-20(25)27-28-21/h4-9,17-18,26H,10-15H2,1-3H3
InChIKeyODHXGXYSXLPCBS-UHFFFAOYSA-N
MW471.99 g/mol
LogP4.13
Rot. Bonds4

About tert-butyl 4-[4-[azetidine-3-carbonyl-(6-chloropyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[azetidine-3-carbonyl-(6-chloropyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate (PubChem CID 90012763) has the molecular formula C24H30ClN5O3 and a molecular weight of 471.99 g/mol. Its IUPAC name is tert-butyl 4-[4-[azetidine-3-carbonyl-(6-chloropyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[azetidine-3-carbonyl-(6-chloropyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate
PubChem CID90012763
Molecular FormulaC24H30ClN5O3
Molecular Weight471.99 g/mol
Exact Mass471.20
IUPAC Nametert-butyl 4-[4-[azetidine-3-carbonyl-(6-chloropyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(N(C(=O)C3CNC3)c3ccc(Cl)nn3)cc2)CC1
InChIInChI=1S/C24H30ClN5O3/c1-24(2,3)33-23(32)29-12-10-17(11-13-29)16-4-6-19(7-5-16)30(22(31)18-14-26-15-18)21-9-8-20(25)27-28-21/h4-9,17-18,26H,10-15H2,1-3H3
InChIKeyODHXGXYSXLPCBS-UHFFFAOYSA-N
XLogP4.13
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate
CID 90012282
tert-butyl 4-[4-[azetidine-3-carbonyl-(4-methylpyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate
CID 90013008
tert-butyl 4-[4-[azetidine-3-carbonyl(phenylmethoxycarbonyl)amino]phenyl]piperidine-1-carboxylate
CID 90012519
butyl 4-[4-[(6-methylpyridazin-3-yl)-(pyrrolidine-3-carbonyl)amino]phenyl]piperidine-1-carboxylate
CID 90012995
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363
tert-butyl 3-[4-(dimethylamino)phenyl]pyrrolidine-1-carboxylate
CID 151030118
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 4-(3-amino-6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 170307138
N-[4-[1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylazetidine-3-carboxamide
CID 90013075
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate
CID 89449291

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[azetidine-3-carbonyl-(6-chloropyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[azetidine-3-carbonyl-(6-chloropyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate (CID 90012763) is tert-butyl 4-[4-[azetidine-3-carbonyl-(6-chloropyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[azetidine-3-carbonyl-(6-chloropyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[azetidine-3-carbonyl-(6-chloropyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(N(C(=O)C3CNC3)c3ccc(Cl)nn3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[azetidine-3-carbonyl-(6-chloropyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate?
The InChIKey is ODHXGXYSXLPCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O3/c1-24(2,3)33-23(32)29-12-10-17(11-13-29)16-4-6-19(7-5-16)30(22(31)18-14-26-15-18)21-9-8-20(25)27-28-21/h4-9,17-18,26H,10-15H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[azetidine-3-carbonyl-(6-chloropyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[azetidine-3-carbonyl-(6-chloropyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate has a molecular weight of 471.99 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[azetidine-3-carbonyl-(6-chloropyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 90012763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).