N-(1,3-benzodioxol-5-ylmethyl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide

C21H20N4O3 — CID 109118236

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide
SMILESCc1cccc(CNc2ccc(C(=O)NCc3ccc4c(c3)OCO4)nn2)c1
InChIInChI=1S/C21H20N4O3/c1-14-3-2-4-15(9-14)11-22-20-8-6-17(24-25-20)21(26)23-12-16-5-7-18-19(10-16)28-13-27-18/h2-10H,11-13H2,1H3,(H,22,25)(H,23,26)
InChIKeyVBWGJVQZKQUCKS-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.06
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide (PubChem CID 109118236) 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-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide
PubChem CID109118236
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide
SMILESCc1cccc(CNc2ccc(C(=O)NCc3ccc4c(c3)OCO4)nn2)c1
InChIInChI=1S/C21H20N4O3/c1-14-3-2-4-15(9-14)11-22-20-8-6-17(24-25-20)21(26)23-12-16-5-7-18-19(10-16)28-13-27-18/h2-10H,11-13H2,1H3,(H,22,25)(H,23,26)
InChIKeyVBWGJVQZKQUCKS-UHFFFAOYSA-N
XLogP3.06
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methylphenyl)methyl]pyridazine-3-carboxamide
CID 109118589
6-(1,3-benzodioxol-5-ylamino)-N-[(3-methylphenyl)methyl]pyridazine-3-carboxamide
CID 109118447
N-(1,3-benzodioxol-5-yl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide
CID 109118331
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridazine-3-carboxamide
CID 109120429
N-[(4-fluorophenyl)methyl]-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide
CID 109118231
N-(1,3-benzodioxol-5-ylmethyl)-6-[(2-chlorophenyl)methylamino]pyridazine-3-carboxamide
CID 109119641
N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylpropylamino)pyridazine-3-carboxamide
CID 109120437
6-[(3-methylphenyl)methylamino]-N-(pyridin-4-ylmethyl)pyridazine-3-carboxamide
CID 109118240
6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxamide
CID 79006050
6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid
CID 62907498
methyl 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylate
CID 60757560
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-fluoroanilino)pyridazine-3-carboxamide
CID 109120467

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide (CID 109118236) is N-(1,3-benzodioxol-5-ylmethyl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide is Cc1cccc(CNc2ccc(C(=O)NCc3ccc4c(c3)OCO4)nn2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide?
The InChIKey is VBWGJVQZKQUCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-14-3-2-4-15(9-14)11-22-20-8-6-17(24-25-20)21(26)23-12-16-5-7-18-19(10-16)28-13-27-18/h2-10H,11-13H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 3.06, 6 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-methylphenyl)methylamino]pyridazine-3-carboxamide is sourced from PubChem (CID 109118236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).