methyl 3-[[6-(3-phenylpropylamino)pyridazine-3-carbonyl]amino]benzoate

C22H22N4O3 — CID 109124556

IUPACmethyl 3-[[6-(3-phenylpropylamino)pyridazine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(NCCCc3ccccc3)nn2)c1
InChIInChI=1S/C22H22N4O3/c1-29-22(28)17-10-5-11-18(15-17)24-21(27)19-12-13-20(26-25-19)23-14-6-9-16-7-3-2-4-8-16/h2-5,7-8,10-13,15H,6,9,14H2,1H3,(H,23,26)(H,24,27)
InChIKeyYRSWJYOJZPNEBP-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.56
Rot. Bonds8

About methyl 3-[[6-(3-phenylpropylamino)pyridazine-3-carbonyl]amino]benzoate

methyl 3-[[6-(3-phenylpropylamino)pyridazine-3-carbonyl]amino]benzoate (PubChem CID 109124556) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 3-[[6-(3-phenylpropylamino)pyridazine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(3-phenylpropylamino)pyridazine-3-carbonyl]amino]benzoate
PubChem CID109124556
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl 3-[[6-(3-phenylpropylamino)pyridazine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(NCCCc3ccccc3)nn2)c1
InChIInChI=1S/C22H22N4O3/c1-29-22(28)17-10-5-11-18(15-17)24-21(27)19-12-13-20(26-25-19)23-14-6-9-16-7-3-2-4-8-16/h2-5,7-8,10-13,15H,6,9,14H2,1H3,(H,23,26)(H,24,27)
InChIKeyYRSWJYOJZPNEBP-UHFFFAOYSA-N
XLogP3.56
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[6-[2-(4-fluorophenyl)ethylamino]pyridazine-3-carbonyl]amino]benzoate
CID 109122118
N-(3-cyanophenyl)-6-(3-phenylpropylamino)pyridazine-3-carboxamide
CID 109124566
methyl 3-[[6-(phenylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109126698
N-(2-methoxyethyl)-6-(3-phenylpropylamino)pyridazine-3-carboxamide
CID 109113959
methyl 3-[[6-(3-acetylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109129789
3-methoxy-N-[6-(3-phenylpropylamino)pyridazin-3-yl]benzamide
CID 113044097
N-(3-phenylpropyl)-6-(3-phenylpropylamino)pyridazine-3-carboxamide
CID 109124516
N-(3-chlorophenyl)-6-[2-(3-methoxyphenyl)ethylamino]pyridazine-3-carboxamide
CID 109122361
methyl 3-[[6-(4-chloroanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109128748
N-(3-acetylphenyl)-6-(3-phenylpropylamino)pyridine-3-carboxamide
CID 109160811
methyl 3-[[3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate
CID 108951245
methyl 3-[[6-(2,5-dimethylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109127592

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(3-phenylpropylamino)pyridazine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(3-phenylpropylamino)pyridazine-3-carbonyl]amino]benzoate (CID 109124556) is methyl 3-[[6-(3-phenylpropylamino)pyridazine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(3-phenylpropylamino)pyridazine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(3-phenylpropylamino)pyridazine-3-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc(NCCCc3ccccc3)nn2)c1.
What is the InChIKey of methyl 3-[[6-(3-phenylpropylamino)pyridazine-3-carbonyl]amino]benzoate?
The InChIKey is YRSWJYOJZPNEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-29-22(28)17-10-5-11-18(15-17)24-21(27)19-12-13-20(26-25-19)23-14-6-9-16-7-3-2-4-8-16/h2-5,7-8,10-13,15H,6,9,14H2,1H3,(H,23,26)(H,24,27).
What are the key properties of methyl 3-[[6-(3-phenylpropylamino)pyridazine-3-carbonyl]amino]benzoate?
methyl 3-[[6-(3-phenylpropylamino)pyridazine-3-carbonyl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(3-phenylpropylamino)pyridazine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109124556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).