tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate

C14H20Cl2N4O2 — CID 86718542

IUPACtert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)nnc2Cl)CC1
InChIInChI=1S/C14H20Cl2N4O2/c1-14(2,3)22-13(21)20-6-4-9(5-7-20)17-10-8-11(15)18-19-12(10)16/h8-9H,4-7H2,1-3H3,(H,17,18)
InChIKeyVDNFVNGSASFXIK-UHFFFAOYSA-N
MW347.25 g/mol
LogP3.59
Rot. Bonds2

About tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate

tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 86718542) has the molecular formula C14H20Cl2N4O2 and a molecular weight of 347.25 g/mol. Its IUPAC name is tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate
PubChem CID86718542
Molecular FormulaC14H20Cl2N4O2
Molecular Weight347.25 g/mol
Exact Mass346.10
IUPAC Nametert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)nnc2Cl)CC1
InChIInChI=1S/C14H20Cl2N4O2/c1-14(2,3)22-13(21)20-6-4-9(5-7-20)17-10-8-11(15)18-19-12(10)16/h8-9H,4-7H2,1-3H3,(H,17,18)
InChIKeyVDNFVNGSASFXIK-UHFFFAOYSA-N
XLogP3.59
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate (CID 86718542) is tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)nnc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is VDNFVNGSASFXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N4O2/c1-14(2,3)22-13(21)20-6-4-9(5-7-20)17-10-8-11(15)18-19-12(10)16/h8-9H,4-7H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 347.25 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 86718542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).