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

C24H31Cl3N4O — CID 73355691

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-chlorophenyl)pyridazin-3-amine;hydrate;dihydrochloride
SMILESCl.Cl.Clc1ccccc1-c1ccc(NCCC2CCN(Cc3ccccc3)CC2)nn1.O
InChIInChI=1S/C24H27ClN4.2ClH.H2O/c25-22-9-5-4-8-21(22)23-10-11-24(28-27-23)26-15-12-19-13-16-29(17-14-19)18-20-6-2-1-3-7-20;;;/h1-11,19H,12-18H2,(H,26,28);2*1H;1H2
InChIKeySBTXFFDLQZJXJS-UHFFFAOYSA-N
MW497.90 g/mol
LogP5.53
Rot. Bonds7

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

N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-chlorophenyl)pyridazin-3-amine;hydrate;dihydrochloride (PubChem CID 73355691) has the molecular formula C24H31Cl3N4O and a molecular weight of 497.90 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-chlorophenyl)pyridazin-3-amine;hydrate;dihydrochloride.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-chlorophenyl)pyridazin-3-amine;hydrate;dihydrochloride
PubChem CID73355691
Molecular FormulaC24H31Cl3N4O
Molecular Weight497.90 g/mol
Exact Mass496.16
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-chlorophenyl)pyridazin-3-amine;hydrate;dihydrochloride
SMILESCl.Cl.Clc1ccccc1-c1ccc(NCCC2CCN(Cc3ccccc3)CC2)nn1.O
InChIInChI=1S/C24H27ClN4.2ClH.H2O/c25-22-9-5-4-8-21(22)23-10-11-24(28-27-23)26-15-12-19-13-16-29(17-14-19)18-20-6-2-1-3-7-20;;;/h1-11,19H,12-18H2,(H,26,28);2*1H;1H2
InChIKeySBTXFFDLQZJXJS-UHFFFAOYSA-N
XLogP5.53
TPSA72.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.90
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 10894911
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CID 11825837
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CID 46226408
CID 46226408
CID 137408729
CID 137408729
CID 137408797
CID 137408797
CID 137408799
CID 137408799
CID 142562194
CID 142562194
CID 152072967
CID 152072967

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-chlorophenyl)pyridazin-3-amine;hydrate;dihydrochloride?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-chlorophenyl)pyridazin-3-amine;hydrate;dihydrochloride (CID 73355691) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-chlorophenyl)pyridazin-3-amine;hydrate;dihydrochloride.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-chlorophenyl)pyridazin-3-amine;hydrate;dihydrochloride?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-chlorophenyl)pyridazin-3-amine;hydrate;dihydrochloride is Cl.Cl.Clc1ccccc1-c1ccc(NCCC2CCN(Cc3ccccc3)CC2)nn1.O.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-chlorophenyl)pyridazin-3-amine;hydrate;dihydrochloride?
The InChIKey is SBTXFFDLQZJXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4.2ClH.H2O/c25-22-9-5-4-8-21(22)23-10-11-24(28-27-23)26-15-12-19-13-16-29(17-14-19)18-20-6-2-1-3-7-20;;;/h1-11,19H,12-18H2,(H,26,28);2*1H;1H2.
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-chlorophenyl)pyridazin-3-amine;hydrate;dihydrochloride?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-chlorophenyl)pyridazin-3-amine;hydrate;dihydrochloride has a molecular weight of 497.90 g/mol, XLogP of 5.53, 7 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-(2-chlorophenyl)pyridazin-3-amine;hydrate;dihydrochloride is sourced from PubChem (CID 73355691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).