ethyl 4-[[(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate

C24H25N3O5 — CID 92881002

IUPACethyl 4-[[(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(=O)n(-c3ccc(C)c(C)c3)n2)cc1
InChIInChI=1S/C24H25N3O5/c1-5-31-24(30)18-7-9-19(10-8-18)25-23(29)17(4)32-21-12-13-22(28)27(26-21)20-11-6-15(2)16(3)14-20/h6-14,17H,5H2,1-4H3,(H,25,29)/t17-/m0/s1
InChIKeyNBTDYCAMCASYHJ-KRWDZBQOSA-N
MW435.48 g/mol
LogP3.43
Rot. Bonds7

About ethyl 4-[[(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate

ethyl 4-[[(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate (PubChem CID 92881002) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is ethyl 4-[[(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate
PubChem CID92881002
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Nameethyl 4-[[(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(=O)n(-c3ccc(C)c(C)c3)n2)cc1
InChIInChI=1S/C24H25N3O5/c1-5-31-24(30)18-7-9-19(10-8-18)25-23(29)17(4)32-21-12-13-22(28)27(26-21)20-11-6-15(2)16(3)14-20/h6-14,17H,5H2,1-4H3,(H,25,29)/t17-/m0/s1
InChIKeyNBTDYCAMCASYHJ-KRWDZBQOSA-N
XLogP3.43
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate
CID 92880889
(2R)-N-(3,4-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanamide
CID 92880949
(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-(3,4,5-trimethoxyphenyl)propanamide
CID 95085426
(2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 92880947
ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate
CID 889850
(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[(2-ethoxyphenyl)methyl]propanamide
CID 92881062
N-(2-chloro-4-methylphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanamide
CID 46381627
2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[2-(furan-2-yl)ethyl]propanamide
CID 46381662
2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-(3-phenylpropyl)propanamide
CID 46381619
2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[(4-methoxyphenyl)methyl]propanamide
CID 46381615
(2R)-N-(5-chloro-2,4-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanamide
CID 92880959
N-(4-acetamidophenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxyacetamide
CID 46381586

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate (CID 92881002) is ethyl 4-[[(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(=O)n(-c3ccc(C)c(C)c3)n2)cc1.
What is the InChIKey of ethyl 4-[[(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate?
The InChIKey is NBTDYCAMCASYHJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-5-31-24(30)18-7-9-19(10-8-18)25-23(29)17(4)32-21-12-13-22(28)27(26-21)20-11-6-15(2)16(3)14-20/h6-14,17H,5H2,1-4H3,(H,25,29)/t17-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate?
ethyl 4-[[(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate has a molecular weight of 435.48 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate is sourced from PubChem (CID 92881002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).