3-(4-aminophenyl)-1-(3-methoxypropyl)-5,5-dimethyl-4H-pyridazin-6-one

C16H23N3O2 — CID 134515963

IUPAC3-(4-aminophenyl)-1-(3-methoxypropyl)-5,5-dimethyl-4H-pyridazin-6-one
SMILESCOCCCN1N=C(c2ccc(N)cc2)CC(C)(C)C1=O
InChIInChI=1S/C16H23N3O2/c1-16(2)11-14(12-5-7-13(17)8-6-12)18-19(15(16)20)9-4-10-21-3/h5-8H,4,9-11,17H2,1-3H3
InChIKeyMSWYRPLJUMNAPC-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.27
Rot. Bonds5

About 3-(4-aminophenyl)-1-(3-methoxypropyl)-5,5-dimethyl-4H-pyridazin-6-one

3-(4-aminophenyl)-1-(3-methoxypropyl)-5,5-dimethyl-4H-pyridazin-6-one (PubChem CID 134515963) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-(3-methoxypropyl)-5,5-dimethyl-4H-pyridazin-6-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-(3-methoxypropyl)-5,5-dimethyl-4H-pyridazin-6-one
PubChem CID134515963
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-(4-aminophenyl)-1-(3-methoxypropyl)-5,5-dimethyl-4H-pyridazin-6-one
SMILESCOCCCN1N=C(c2ccc(N)cc2)CC(C)(C)C1=O
InChIInChI=1S/C16H23N3O2/c1-16(2)11-14(12-5-7-13(17)8-6-12)18-19(15(16)20)9-4-10-21-3/h5-8H,4,9-11,17H2,1-3H3
InChIKeyMSWYRPLJUMNAPC-UHFFFAOYSA-N
XLogP2.27
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-(3-methoxypropyl)-5,5-dimethyl-4H-pyridazin-6-one?
The IUPAC name of 3-(4-aminophenyl)-1-(3-methoxypropyl)-5,5-dimethyl-4H-pyridazin-6-one (CID 134515963) is 3-(4-aminophenyl)-1-(3-methoxypropyl)-5,5-dimethyl-4H-pyridazin-6-one.
What is the SMILES notation for 3-(4-aminophenyl)-1-(3-methoxypropyl)-5,5-dimethyl-4H-pyridazin-6-one?
The canonical SMILES for 3-(4-aminophenyl)-1-(3-methoxypropyl)-5,5-dimethyl-4H-pyridazin-6-one is COCCCN1N=C(c2ccc(N)cc2)CC(C)(C)C1=O.
What is the InChIKey of 3-(4-aminophenyl)-1-(3-methoxypropyl)-5,5-dimethyl-4H-pyridazin-6-one?
The InChIKey is MSWYRPLJUMNAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-16(2)11-14(12-5-7-13(17)8-6-12)18-19(15(16)20)9-4-10-21-3/h5-8H,4,9-11,17H2,1-3H3.
What are the key properties of 3-(4-aminophenyl)-1-(3-methoxypropyl)-5,5-dimethyl-4H-pyridazin-6-one?
3-(4-aminophenyl)-1-(3-methoxypropyl)-5,5-dimethyl-4H-pyridazin-6-one has a molecular weight of 289.38 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-(3-methoxypropyl)-5,5-dimethyl-4H-pyridazin-6-one is sourced from PubChem (CID 134515963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).