N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridazine-3-carboxamide

C21H20N4O3 — CID 109120429

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridazine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(NCCc2ccccc2)nn1
InChIInChI=1S/C21H20N4O3/c26-21(23-13-16-6-8-18-19(12-16)28-14-27-18)17-7-9-20(25-24-17)22-11-10-15-4-2-1-3-5-15/h1-9,12H,10-11,13-14H2,(H,22,25)(H,23,26)
InChIKeyDPJKXFTVLDVPOH-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.79
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridazine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridazine-3-carboxamide (PubChem CID 109120429) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridazine-3-carboxamide
PubChem CID109120429
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridazine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(NCCc2ccccc2)nn1
InChIInChI=1S/C21H20N4O3/c26-21(23-13-16-6-8-18-19(12-16)28-14-27-18)17-7-9-20(25-24-17)22-11-10-15-4-2-1-3-5-15/h1-9,12H,10-11,13-14H2,(H,22,25)(H,23,26)
InChIKeyDPJKXFTVLDVPOH-UHFFFAOYSA-N
XLogP2.79
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylpropylamino)pyridazine-3-carboxamide
CID 109120437
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridine-3-carboxamide
CID 109157463
N-(1,3-benzodioxol-5-ylmethyl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide
CID 109118236
N-(1,3-benzodioxol-5-ylmethyl)-6-[(2-chlorophenyl)methylamino]pyridazine-3-carboxamide
CID 109119641
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methylphenyl)methyl]pyridazine-3-carboxamide
CID 109118589
N-[(4-chlorophenyl)methyl]-6-(2-phenylethylamino)pyridazine-3-carboxamide
CID 109119889
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109329427
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-fluoroanilino)pyridazine-3-carboxamide
CID 109120467
6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid
CID 62907498
6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxamide
CID 79006050
6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109370495
4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenylethyl)pyridine-2-carboxamide
CID 109212418

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridazine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridazine-3-carboxamide (CID 109120429) is N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridazine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridazine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridazine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(NCCc2ccccc2)nn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridazine-3-carboxamide?
The InChIKey is DPJKXFTVLDVPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c26-21(23-13-16-6-8-18-19(12-16)28-14-27-18)17-7-9-20(25-24-17)22-11-10-15-4-2-1-3-5-15/h1-9,12H,10-11,13-14H2,(H,22,25)(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridazine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridazine-3-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridazine-3-carboxamide is sourced from PubChem (CID 109120429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).