1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-[(4-nitrophenyl)methyl]piperidin-3-amine

C23H25N5O3 — CID 175426048

IUPAC1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-[(4-nitrophenyl)methyl]piperidin-3-amine
SMILESCOc1ccccc1-c1ccc(N2CCCC(NCc3ccc([N+](=O)[O-])cc3)C2)nn1
InChIInChI=1S/C23H25N5O3/c1-31-22-7-3-2-6-20(22)21-12-13-23(26-25-21)27-14-4-5-18(16-27)24-15-17-8-10-19(11-9-17)28(29)30/h2-3,6-13,18,24H,4-5,14-16H2,1H3
InChIKeyYJRMRYZUOWLXAZ-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.82
Rot. Bonds7

About 1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-[(4-nitrophenyl)methyl]piperidin-3-amine

1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-[(4-nitrophenyl)methyl]piperidin-3-amine (PubChem CID 175426048) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-[(4-nitrophenyl)methyl]piperidin-3-amine.

Molecular Properties

Compound Name1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-[(4-nitrophenyl)methyl]piperidin-3-amine
PubChem CID175426048
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-[(4-nitrophenyl)methyl]piperidin-3-amine
SMILESCOc1ccccc1-c1ccc(N2CCCC(NCc3ccc([N+](=O)[O-])cc3)C2)nn1
InChIInChI=1S/C23H25N5O3/c1-31-22-7-3-2-6-20(22)21-12-13-23(26-25-21)27-14-4-5-18(16-27)24-15-17-8-10-19(11-9-17)28(29)30/h2-3,6-13,18,24H,4-5,14-16H2,1H3
InChIKeyYJRMRYZUOWLXAZ-UHFFFAOYSA-N
XLogP3.82
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-[(4-nitrophenyl)methyl]piperidin-3-amine?
The IUPAC name of 1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-[(4-nitrophenyl)methyl]piperidin-3-amine (CID 175426048) is 1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-[(4-nitrophenyl)methyl]piperidin-3-amine.
What is the SMILES notation for 1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-[(4-nitrophenyl)methyl]piperidin-3-amine?
The canonical SMILES for 1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-[(4-nitrophenyl)methyl]piperidin-3-amine is COc1ccccc1-c1ccc(N2CCCC(NCc3ccc([N+](=O)[O-])cc3)C2)nn1.
What is the InChIKey of 1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-[(4-nitrophenyl)methyl]piperidin-3-amine?
The InChIKey is YJRMRYZUOWLXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-31-22-7-3-2-6-20(22)21-12-13-23(26-25-21)27-14-4-5-18(16-27)24-15-17-8-10-19(11-9-17)28(29)30/h2-3,6-13,18,24H,4-5,14-16H2,1H3.
What are the key properties of 1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-[(4-nitrophenyl)methyl]piperidin-3-amine?
1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-[(4-nitrophenyl)methyl]piperidin-3-amine has a molecular weight of 419.49 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-[(4-nitrophenyl)methyl]piperidin-3-amine is sourced from PubChem (CID 175426048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).