3-[4-(3-aminopropoxy)-3-(4-methylpentan-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one

C19H29N3O2 — CID 143236938

IUPAC3-[4-(3-aminopropoxy)-3-(4-methylpentan-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCC(C)CC(C)c1cc(C2=NNC(=O)CC2)ccc1OCCCN
InChIInChI=1S/C19H29N3O2/c1-13(2)11-14(3)16-12-15(17-6-8-19(23)22-21-17)5-7-18(16)24-10-4-9-20/h5,7,12-14H,4,6,8-11,20H2,1-3H3,(H,22,23)
InChIKeyGURFXLJXNSVAQO-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.18
Rot. Bonds8

About 3-[4-(3-aminopropoxy)-3-(4-methylpentan-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one

3-[4-(3-aminopropoxy)-3-(4-methylpentan-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 143236938) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-[4-(3-aminopropoxy)-3-(4-methylpentan-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(3-aminopropoxy)-3-(4-methylpentan-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID143236938
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name3-[4-(3-aminopropoxy)-3-(4-methylpentan-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCC(C)CC(C)c1cc(C2=NNC(=O)CC2)ccc1OCCCN
InChIInChI=1S/C19H29N3O2/c1-13(2)11-14(3)16-12-15(17-6-8-19(23)22-21-17)5-7-18(16)24-10-4-9-20/h5,7,12-14H,4,6,8-11,20H2,1-3H3,(H,22,23)
InChIKeyGURFXLJXNSVAQO-UHFFFAOYSA-N
XLogP3.18
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminopropoxy)-3-(4-methylpentan-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(3-aminopropoxy)-3-(4-methylpentan-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 143236938) is 3-[4-(3-aminopropoxy)-3-(4-methylpentan-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(3-aminopropoxy)-3-(4-methylpentan-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(3-aminopropoxy)-3-(4-methylpentan-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one is CC(C)CC(C)c1cc(C2=NNC(=O)CC2)ccc1OCCCN.
What is the InChIKey of 3-[4-(3-aminopropoxy)-3-(4-methylpentan-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is GURFXLJXNSVAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-13(2)11-14(3)16-12-15(17-6-8-19(23)22-21-17)5-7-18(16)24-10-4-9-20/h5,7,12-14H,4,6,8-11,20H2,1-3H3,(H,22,23).
What are the key properties of 3-[4-(3-aminopropoxy)-3-(4-methylpentan-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[4-(3-aminopropoxy)-3-(4-methylpentan-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 331.46 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopropoxy)-3-(4-methylpentan-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 143236938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).