N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-3-methylbutanamide

C16H18N4O3 — CID 113050208

IUPACN-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(Nc2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C16H18N4O3/c1-10(2)7-16(21)18-15-6-5-14(19-20-15)17-11-3-4-12-13(8-11)23-9-22-12/h3-6,8,10H,7,9H2,1-2H3,(H,17,19)(H,18,20,21)
InChIKeyPYVXLEJGVZUFGS-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.93
Rot. Bonds5

About N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-3-methylbutanamide

N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-3-methylbutanamide (PubChem CID 113050208) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-3-methylbutanamide
PubChem CID113050208
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC NameN-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(Nc2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C16H18N4O3/c1-10(2)7-16(21)18-15-6-5-14(19-20-15)17-11-3-4-12-13(8-11)23-9-22-12/h3-6,8,10H,7,9H2,1-2H3,(H,17,19)(H,18,20,21)
InChIKeyPYVXLEJGVZUFGS-UHFFFAOYSA-N
XLogP2.93
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]butanamide
CID 113050204
N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113050244
N-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-yl]propanamide
CID 113050284
N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-3-phenylpropanamide
CID 113050236
N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-2-chlorobenzamide
CID 113050240
N-[6-(4-acetylanilino)pyridazin-3-yl]-3-methylbutanamide
CID 113049126
N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]ethanesulfonamide
CID 113050265
6-(1,3-benzodioxol-5-ylamino)-N-propylpyridazine-3-carboxamide
CID 109109368
N-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-yl]-2-thiophen-2-ylacetamide
CID 113050307
N-(1,3-benzodioxol-5-yl)-6-(4-propan-2-yloxyanilino)pyridazine-3-carboxamide
CID 109129628
6-(1,3-benzodioxol-5-ylamino)-N-[3-(dimethylamino)propyl]pyridazine-3-carboxamide
CID 109116094
N-[5-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]butanamide
CID 113036130

Frequently Asked Questions

What is the IUPAC name of N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-3-methylbutanamide?
The IUPAC name of N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-3-methylbutanamide (CID 113050208) is N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-3-methylbutanamide.
What is the SMILES notation for N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-3-methylbutanamide?
The canonical SMILES for N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(Nc2ccc3c(c2)OCO3)nn1.
What is the InChIKey of N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-3-methylbutanamide?
The InChIKey is PYVXLEJGVZUFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-10(2)7-16(21)18-15-6-5-14(19-20-15)17-11-3-4-12-13(8-11)23-9-22-12/h3-6,8,10H,7,9H2,1-2H3,(H,17,19)(H,18,20,21).
What are the key properties of N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-3-methylbutanamide?
N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-3-methylbutanamide has a molecular weight of 314.35 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 113050208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).