methyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride

C21H22ClN5O2 — CID 19419798

IUPACmethyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(Nc3ccc(CCC(=O)OC)cc3)nn2)cc1
InChIInChI=1S/C21H21N5O2.ClH/c1-28-20(27)13-4-14-2-9-17(10-3-14)24-19-12-11-18(25-26-19)15-5-7-16(8-6-15)21(22)23;/h2-3,5-12H,4,13H2,1H3,(H3,22,23)(H,24,26);1H
InChIKeyTWZGSCDVZGIUGB-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.70
Rot. Bonds7

About methyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride

methyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride (PubChem CID 19419798) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is methyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride
PubChem CID19419798
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Namemethyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(Nc3ccc(CCC(=O)OC)cc3)nn2)cc1
InChIInChI=1S/C21H21N5O2.ClH/c1-28-20(27)13-4-14-2-9-17(10-3-14)24-19-12-11-18(25-26-19)15-5-7-16(8-6-15)21(22)23;/h2-3,5-12H,4,13H2,1H3,(H3,22,23)(H,24,26);1H
InChIKeyTWZGSCDVZGIUGB-UHFFFAOYSA-N
XLogP3.70
TPSA113.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
methyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate
CID 19376405
methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]cyclohexyl]acetate
CID 19419751
methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-(2-phenylethyl)imidazol-4-yl]propanoate
CID 67880079
methyl 3-[4-[4-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]propanoate;hydrochloride
CID 19032615
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride
CID 22098732
methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-methylimidazol-4-yl]propanoate
CID 67813917
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098520
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 54509657
methyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate
CID 22098876
methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-methylamino]cyclohexyl]acetate;hydrochloride
CID 19419690

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride (CID 19419798) is methyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-c2ccc(Nc3ccc(CCC(=O)OC)cc3)nn2)cc1.
What is the InChIKey of methyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride?
The InChIKey is TWZGSCDVZGIUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2.ClH/c1-28-20(27)13-4-14-2-9-17(10-3-14)24-19-12-11-18(25-26-19)15-5-7-16(8-6-15)21(22)23;/h2-3,5-12H,4,13H2,1H3,(H3,22,23)(H,24,26);1H.
What are the key properties of methyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride?
methyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride has a molecular weight of 411.89 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 19419798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).