N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-chloropyridazin-3-amine;hydrate;dihydrochloride

C18H27Cl3N4O — CID 73351174

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-6-chloropyridazin-3-amine;hydrate;dihydrochloride
SMILESCl.Cl.Clc1ccc(NCCC2CCN(Cc3ccccc3)CC2)nn1.O
InChIInChI=1S/C18H23ClN4.2ClH.H2O/c19-17-6-7-18(22-21-17)20-11-8-15-9-12-23(13-10-15)14-16-4-2-1-3-5-16;;;/h1-7,15H,8-14H2,(H,20,22);2*1H;1H2
InChIKeyOFQAZWPWYDIUJR-UHFFFAOYSA-N
MW421.80 g/mol
LogP3.86
Rot. Bonds6

About N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-chloropyridazin-3-amine;hydrate;dihydrochloride

N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-chloropyridazin-3-amine;hydrate;dihydrochloride (PubChem CID 73351174) has the molecular formula C18H27Cl3N4O and a molecular weight of 421.80 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-chloropyridazin-3-amine;hydrate;dihydrochloride.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-6-chloropyridazin-3-amine;hydrate;dihydrochloride
PubChem CID73351174
Molecular FormulaC18H27Cl3N4O
Molecular Weight421.80 g/mol
Exact Mass420.13
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-6-chloropyridazin-3-amine;hydrate;dihydrochloride
SMILESCl.Cl.Clc1ccc(NCCC2CCN(Cc3ccccc3)CC2)nn1.O
InChIInChI=1S/C18H23ClN4.2ClH.H2O/c19-17-6-7-18(22-21-17)20-11-8-15-9-12-23(13-10-15)14-16-4-2-1-3-5-16;;;/h1-7,15H,8-14H2,(H,20,22);2*1H;1H2
InChIKeyOFQAZWPWYDIUJR-UHFFFAOYSA-N
XLogP3.86
TPSA72.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.80
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-chloropyridazin-3-amine;hydrate;dihydrochloride?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-chloropyridazin-3-amine;hydrate;dihydrochloride (CID 73351174) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-chloropyridazin-3-amine;hydrate;dihydrochloride.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-chloropyridazin-3-amine;hydrate;dihydrochloride?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-chloropyridazin-3-amine;hydrate;dihydrochloride is Cl.Cl.Clc1ccc(NCCC2CCN(Cc3ccccc3)CC2)nn1.O.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-chloropyridazin-3-amine;hydrate;dihydrochloride?
The InChIKey is OFQAZWPWYDIUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4.2ClH.H2O/c19-17-6-7-18(22-21-17)20-11-8-15-9-12-23(13-10-15)14-16-4-2-1-3-5-16;;;/h1-7,15H,8-14H2,(H,20,22);2*1H;1H2.
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-chloropyridazin-3-amine;hydrate;dihydrochloride?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-chloropyridazin-3-amine;hydrate;dihydrochloride has a molecular weight of 421.80 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-chloropyridazin-3-amine;hydrate;dihydrochloride is sourced from PubChem (CID 73351174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).