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

C15H22Cl2N4O2 — CID 155594981

IUPACtert-butyl 4-[[(3,6-dichloropyridazin-4-yl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2cc(Cl)nnc2Cl)CC1
InChIInChI=1S/C15H22Cl2N4O2/c1-15(2,3)23-14(22)21-6-4-10(5-7-21)9-18-11-8-12(16)19-20-13(11)17/h8,10H,4-7,9H2,1-3H3,(H,18,19)
InChIKeyPKEOIUPWJFISMN-UHFFFAOYSA-N
MW361.27 g/mol
LogP3.84
Rot. Bonds3

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

tert-butyl 4-[[(3,6-dichloropyridazin-4-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 155594981) has the molecular formula C15H22Cl2N4O2 and a molecular weight of 361.27 g/mol. Its IUPAC name is tert-butyl 4-[[(3,6-dichloropyridazin-4-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3,6-dichloropyridazin-4-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID155594981
Molecular FormulaC15H22Cl2N4O2
Molecular Weight361.27 g/mol
Exact Mass360.11
IUPAC Nametert-butyl 4-[[(3,6-dichloropyridazin-4-yl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2cc(Cl)nnc2Cl)CC1
InChIInChI=1S/C15H22Cl2N4O2/c1-15(2,3)23-14(22)21-6-4-10(5-7-21)9-18-11-8-12(16)19-20-13(11)17/h8,10H,4-7,9H2,1-3H3,(H,18,19)
InChIKeyPKEOIUPWJFISMN-UHFFFAOYSA-N
XLogP3.84
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 53.84
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]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(3,6-dichloropyridazin-4-yl)amino]methyl]piperidine-1-carboxylate (CID 155594981) is tert-butyl 4-[[(3,6-dichloropyridazin-4-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3,6-dichloropyridazin-4-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3,6-dichloropyridazin-4-yl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2cc(Cl)nnc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[[(3,6-dichloropyridazin-4-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is PKEOIUPWJFISMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2N4O2/c1-15(2,3)23-14(22)21-6-4-10(5-7-21)9-18-11-8-12(16)19-20-13(11)17/h8,10H,4-7,9H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl 4-[[(3,6-dichloropyridazin-4-yl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(3,6-dichloropyridazin-4-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 361.27 g/mol, XLogP of 3.84, 3 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]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 155594981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).