5-[2-(benzylamino)ethylamino]-2-butyl-4-chloropyridazin-3-one

C17H23ClN4O — CID 15581001

IUPAC5-[2-(benzylamino)ethylamino]-2-butyl-4-chloropyridazin-3-one
SMILESCCCCn1ncc(NCCNCc2ccccc2)c(Cl)c1=O
InChIInChI=1S/C17H23ClN4O/c1-2-3-11-22-17(23)16(18)15(13-21-22)20-10-9-19-12-14-7-5-4-6-8-14/h4-8,13,19-20H,2-3,9-12H2,1H3
InChIKeySKZJNEFPRPMLHK-UHFFFAOYSA-N
MW334.85 g/mol
LogP2.90
Rot. Bonds9

About 5-[2-(benzylamino)ethylamino]-2-butyl-4-chloropyridazin-3-one

5-[2-(benzylamino)ethylamino]-2-butyl-4-chloropyridazin-3-one (PubChem CID 15581001) has the molecular formula C17H23ClN4O and a molecular weight of 334.85 g/mol. Its IUPAC name is 5-[2-(benzylamino)ethylamino]-2-butyl-4-chloropyridazin-3-one.

Molecular Properties

Compound Name5-[2-(benzylamino)ethylamino]-2-butyl-4-chloropyridazin-3-one
PubChem CID15581001
Molecular FormulaC17H23ClN4O
Molecular Weight334.85 g/mol
Exact Mass334.16
IUPAC Name5-[2-(benzylamino)ethylamino]-2-butyl-4-chloropyridazin-3-one
SMILESCCCCn1ncc(NCCNCc2ccccc2)c(Cl)c1=O
InChIInChI=1S/C17H23ClN4O/c1-2-3-11-22-17(23)16(18)15(13-21-22)20-10-9-19-12-14-7-5-4-6-8-14/h4-8,13,19-20H,2-3,9-12H2,1H3
InChIKeySKZJNEFPRPMLHK-UHFFFAOYSA-N
XLogP2.90
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-4-chloro-5-[2-(methylamino)ethylamino]pyridazin-3-one
CID 114444552
2-butyl-4-chloro-5-(pentylamino)pyridazin-3-one
CID 114432168
5-(3-aminopropylamino)-2-butyl-4-chloropyridazin-3-one
CID 114444467
2-butyl-4-chloro-5-(2-hydroxyethylamino)pyridazin-3-one
CID 114432696
2-butyl-4-chloro-5-[(3-methylphenyl)methylamino]pyridazin-3-one
CID 114433970
N-[2-[(1-butyl-5-chloro-6-oxopyridazin-4-yl)amino]ethyl]acetamide
CID 114433549
2-butyl-4-chloro-5-(4-methylpentylamino)pyridazin-3-one
CID 114434651
2-butyl-4-chloro-5-(3,3,3-trifluoropropylamino)pyridazin-3-one
CID 114437610
2-butyl-4-chloro-5-(3-propoxypropylamino)pyridazin-3-one
CID 114440994
3-[(1-butyl-5-chloro-6-oxopyridazin-4-yl)amino]-N-ethylpropanamide
CID 114441609
2-butyl-4-chloro-5-[(2-methyl-2-methylsulfanylpropyl)amino]pyridazin-3-one
CID 114442319
4-chloro-5-[(4-hydroxyphenyl)methylamino]-2-propylpyridazin-3-one
CID 114443493

Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzylamino)ethylamino]-2-butyl-4-chloropyridazin-3-one?
The IUPAC name of 5-[2-(benzylamino)ethylamino]-2-butyl-4-chloropyridazin-3-one (CID 15581001) is 5-[2-(benzylamino)ethylamino]-2-butyl-4-chloropyridazin-3-one.
What is the SMILES notation for 5-[2-(benzylamino)ethylamino]-2-butyl-4-chloropyridazin-3-one?
The canonical SMILES for 5-[2-(benzylamino)ethylamino]-2-butyl-4-chloropyridazin-3-one is CCCCn1ncc(NCCNCc2ccccc2)c(Cl)c1=O.
What is the InChIKey of 5-[2-(benzylamino)ethylamino]-2-butyl-4-chloropyridazin-3-one?
The InChIKey is SKZJNEFPRPMLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O/c1-2-3-11-22-17(23)16(18)15(13-21-22)20-10-9-19-12-14-7-5-4-6-8-14/h4-8,13,19-20H,2-3,9-12H2,1H3.
What are the key properties of 5-[2-(benzylamino)ethylamino]-2-butyl-4-chloropyridazin-3-one?
5-[2-(benzylamino)ethylamino]-2-butyl-4-chloropyridazin-3-one has a molecular weight of 334.85 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(benzylamino)ethylamino]-2-butyl-4-chloropyridazin-3-one is sourced from PubChem (CID 15581001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).