N-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl]-N-ethyl-6-(2H-tetrazol-5-yl)pyridazin-3-amine

C20H22BrN7O — CID 18693231

IUPACN-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl]-N-ethyl-6-(2H-tetrazol-5-yl)pyridazin-3-amine
SMILESCCN(Cc1cc(Br)ccc1OC1C=CCCC1)c1ccc(-c2nn[nH]n2)nn1
InChIInChI=1S/C20H22BrN7O/c1-2-28(19-11-9-17(22-23-19)20-24-26-27-25-20)13-14-12-15(21)8-10-18(14)29-16-6-4-3-5-7-16/h4,6,8-12,16H,2-3,5,7,13H2,1H3,(H,24,25,26,27)
InChIKeySZOWHTGHPZKUNE-UHFFFAOYSA-N
MW456.35 g/mol
LogP3.93
Rot. Bonds7

About N-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl]-N-ethyl-6-(2H-tetrazol-5-yl)pyridazin-3-amine

N-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl]-N-ethyl-6-(2H-tetrazol-5-yl)pyridazin-3-amine (PubChem CID 18693231) has the molecular formula C20H22BrN7O and a molecular weight of 456.35 g/mol. Its IUPAC name is N-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl]-N-ethyl-6-(2H-tetrazol-5-yl)pyridazin-3-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl]-N-ethyl-6-(2H-tetrazol-5-yl)pyridazin-3-amine
PubChem CID18693231
Molecular FormulaC20H22BrN7O
Molecular Weight456.35 g/mol
Exact Mass455.11
IUPAC NameN-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl]-N-ethyl-6-(2H-tetrazol-5-yl)pyridazin-3-amine
SMILESCCN(Cc1cc(Br)ccc1OC1C=CCCC1)c1ccc(-c2nn[nH]n2)nn1
InChIInChI=1S/C20H22BrN7O/c1-2-28(19-11-9-17(22-23-19)20-24-26-27-25-20)13-14-12-15(21)8-10-18(14)29-16-6-4-3-5-7-16/h4,6,8-12,16H,2-3,5,7,13H2,1H3,(H,24,25,26,27)
InChIKeySZOWHTGHPZKUNE-UHFFFAOYSA-N
XLogP3.93
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl]-N-ethyl-6-(2H-tetrazol-5-yl)pyridazin-3-amine?
The IUPAC name of N-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl]-N-ethyl-6-(2H-tetrazol-5-yl)pyridazin-3-amine (CID 18693231) is N-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl]-N-ethyl-6-(2H-tetrazol-5-yl)pyridazin-3-amine.
What is the SMILES notation for N-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl]-N-ethyl-6-(2H-tetrazol-5-yl)pyridazin-3-amine?
The canonical SMILES for N-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl]-N-ethyl-6-(2H-tetrazol-5-yl)pyridazin-3-amine is CCN(Cc1cc(Br)ccc1OC1C=CCCC1)c1ccc(-c2nn[nH]n2)nn1.
What is the InChIKey of N-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl]-N-ethyl-6-(2H-tetrazol-5-yl)pyridazin-3-amine?
The InChIKey is SZOWHTGHPZKUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN7O/c1-2-28(19-11-9-17(22-23-19)20-24-26-27-25-20)13-14-12-15(21)8-10-18(14)29-16-6-4-3-5-7-16/h4,6,8-12,16H,2-3,5,7,13H2,1H3,(H,24,25,26,27).
What are the key properties of N-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl]-N-ethyl-6-(2H-tetrazol-5-yl)pyridazin-3-amine?
N-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl]-N-ethyl-6-(2H-tetrazol-5-yl)pyridazin-3-amine has a molecular weight of 456.35 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl]-N-ethyl-6-(2H-tetrazol-5-yl)pyridazin-3-amine is sourced from PubChem (CID 18693231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).