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

C22H22N4O3 — CID 109120437

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylpropylamino)pyridazine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(NCCCc2ccccc2)nn1
InChIInChI=1S/C22H22N4O3/c27-22(24-14-17-8-10-19-20(13-17)29-15-28-19)18-9-11-21(26-25-18)23-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,13H,4,7,12,14-15H2,(H,23,26)(H,24,27)
InChIKeyDYNYEWGAUVEXSW-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.18
Rot. Bonds8

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

N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylpropylamino)pyridazine-3-carboxamide (PubChem CID 109120437) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylpropylamino)pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylpropylamino)pyridazine-3-carboxamide
PubChem CID109120437
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylpropylamino)pyridazine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(NCCCc2ccccc2)nn1
InChIInChI=1S/C22H22N4O3/c27-22(24-14-17-8-10-19-20(13-17)29-15-28-19)18-9-11-21(26-25-18)23-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,13H,4,7,12,14-15H2,(H,23,26)(H,24,27)
InChIKeyDYNYEWGAUVEXSW-UHFFFAOYSA-N
XLogP3.18
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridazine-3-carboxamide
CID 109120429
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-(3-phenylpropyl)-6-(3-phenylpropylamino)pyridazine-3-carboxamide
CID 109124516
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridine-3-carboxamide
CID 109157463
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
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxamide
CID 79006050
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide
CID 108998826
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109329427

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylpropylamino)pyridazine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylpropylamino)pyridazine-3-carboxamide (CID 109120437) is N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylpropylamino)pyridazine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylpropylamino)pyridazine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylpropylamino)pyridazine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(NCCCc2ccccc2)nn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylpropylamino)pyridazine-3-carboxamide?
The InChIKey is DYNYEWGAUVEXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c27-22(24-14-17-8-10-19-20(13-17)29-15-28-19)18-9-11-21(26-25-18)23-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,13H,4,7,12,14-15H2,(H,23,26)(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylpropylamino)pyridazine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylpropylamino)pyridazine-3-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.18, 8 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-(3-phenylpropylamino)pyridazine-3-carboxamide is sourced from PubChem (CID 109120437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).