4-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]butyl 3-aminobut-2-enoate

C18H24N4O3 — CID 70373782

IUPAC4-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]butyl 3-aminobut-2-enoate
SMILESCC(N)=CC(=O)OCCCCNc1ccc(C2=NNC(=O)CC2)cc1
InChIInChI=1S/C18H24N4O3/c1-13(19)12-18(24)25-11-3-2-10-20-15-6-4-14(5-7-15)16-8-9-17(23)22-21-16/h4-7,12,20H,2-3,8-11,19H2,1H3,(H,22,23)
InChIKeyAMIWHBJOMAXIQI-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.90
Rot. Bonds8

About 4-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]butyl 3-aminobut-2-enoate

4-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]butyl 3-aminobut-2-enoate (PubChem CID 70373782) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]butyl 3-aminobut-2-enoate.

Molecular Properties

Compound Name4-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]butyl 3-aminobut-2-enoate
PubChem CID70373782
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name4-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]butyl 3-aminobut-2-enoate
SMILESCC(N)=CC(=O)OCCCCNc1ccc(C2=NNC(=O)CC2)cc1
InChIInChI=1S/C18H24N4O3/c1-13(19)12-18(24)25-11-3-2-10-20-15-6-4-14(5-7-15)16-8-9-17(23)22-21-16/h4-7,12,20H,2-3,8-11,19H2,1H3,(H,22,23)
InChIKeyAMIWHBJOMAXIQI-UHFFFAOYSA-N
XLogP1.90
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]butyl 3-aminobut-2-enoate?
The IUPAC name of 4-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]butyl 3-aminobut-2-enoate (CID 70373782) is 4-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]butyl 3-aminobut-2-enoate.
What is the SMILES notation for 4-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]butyl 3-aminobut-2-enoate?
The canonical SMILES for 4-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]butyl 3-aminobut-2-enoate is CC(N)=CC(=O)OCCCCNc1ccc(C2=NNC(=O)CC2)cc1.
What is the InChIKey of 4-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]butyl 3-aminobut-2-enoate?
The InChIKey is AMIWHBJOMAXIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-13(19)12-18(24)25-11-3-2-10-20-15-6-4-14(5-7-15)16-8-9-17(23)22-21-16/h4-7,12,20H,2-3,8-11,19H2,1H3,(H,22,23).
What are the key properties of 4-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]butyl 3-aminobut-2-enoate?
4-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]butyl 3-aminobut-2-enoate has a molecular weight of 344.42 g/mol, XLogP of 1.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]butyl 3-aminobut-2-enoate is sourced from PubChem (CID 70373782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).