N-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-2-propan-2-ylimidazo[1,2-b]pyridazin-6-amine;hydrochloride

C30H38ClN5O — CID 70104117

IUPACN-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-2-propan-2-ylimidazo[1,2-b]pyridazin-6-amine;hydrochloride
SMILESCC(C)c1cn2nc(NCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)ccc2n1.Cl
InChIInChI=1S/C30H37N5O.ClH/c1-23(2)27-22-35-29(32-27)15-14-28(33-35)31-18-9-19-34-20-16-26(17-21-34)36-30(24-10-5-3-6-11-24)25-12-7-4-8-13-25;/h3-8,10-15,22-23,26,30H,9,16-21H2,1-2H3,(H,31,33);1H
InChIKeyBAIUOIJOVRUWEB-UHFFFAOYSA-N
MW520.12 g/mol
LogP6.35
Rot. Bonds10

About N-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-2-propan-2-ylimidazo[1,2-b]pyridazin-6-amine;hydrochloride

N-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-2-propan-2-ylimidazo[1,2-b]pyridazin-6-amine;hydrochloride (PubChem CID 70104117) has the molecular formula C30H38ClN5O and a molecular weight of 520.12 g/mol. Its IUPAC name is N-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-2-propan-2-ylimidazo[1,2-b]pyridazin-6-amine;hydrochloride.

Molecular Properties

Compound NameN-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-2-propan-2-ylimidazo[1,2-b]pyridazin-6-amine;hydrochloride
PubChem CID70104117
Molecular FormulaC30H38ClN5O
Molecular Weight520.12 g/mol
Exact Mass519.28
IUPAC NameN-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-2-propan-2-ylimidazo[1,2-b]pyridazin-6-amine;hydrochloride
SMILESCC(C)c1cn2nc(NCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)ccc2n1.Cl
InChIInChI=1S/C30H37N5O.ClH/c1-23(2)27-22-35-29(32-27)15-14-28(33-35)31-18-9-19-34-20-16-26(17-21-34)36-30(24-10-5-3-6-11-24)25-12-7-4-8-13-25;/h3-8,10-15,22-23,26,30H,9,16-21H2,1-2H3,(H,31,33);1H
InChIKeyBAIUOIJOVRUWEB-UHFFFAOYSA-N
XLogP6.35
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.12
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-2-propan-2-ylimidazo[1,2-b]pyridazin-6-amine;hydrochloride?
The IUPAC name of N-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-2-propan-2-ylimidazo[1,2-b]pyridazin-6-amine;hydrochloride (CID 70104117) is N-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-2-propan-2-ylimidazo[1,2-b]pyridazin-6-amine;hydrochloride.
What is the SMILES notation for N-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-2-propan-2-ylimidazo[1,2-b]pyridazin-6-amine;hydrochloride?
The canonical SMILES for N-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-2-propan-2-ylimidazo[1,2-b]pyridazin-6-amine;hydrochloride is CC(C)c1cn2nc(NCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)ccc2n1.Cl.
What is the InChIKey of N-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-2-propan-2-ylimidazo[1,2-b]pyridazin-6-amine;hydrochloride?
The InChIKey is BAIUOIJOVRUWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O.ClH/c1-23(2)27-22-35-29(32-27)15-14-28(33-35)31-18-9-19-34-20-16-26(17-21-34)36-30(24-10-5-3-6-11-24)25-12-7-4-8-13-25;/h3-8,10-15,22-23,26,30H,9,16-21H2,1-2H3,(H,31,33);1H.
What are the key properties of N-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-2-propan-2-ylimidazo[1,2-b]pyridazin-6-amine;hydrochloride?
N-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-2-propan-2-ylimidazo[1,2-b]pyridazin-6-amine;hydrochloride has a molecular weight of 520.12 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-2-propan-2-ylimidazo[1,2-b]pyridazin-6-amine;hydrochloride is sourced from PubChem (CID 70104117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).