methyl 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetate

C22H22ClN3O4 — CID 55802571

IUPACmethyl 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccc(Cl)cc1)C(=O)C1=NN(Cc2ccccc2)C(=O)CC1
InChIInChI=1S/C22H22ClN3O4/c1-30-21(28)15-25(13-17-7-9-18(23)10-8-17)22(29)19-11-12-20(27)26(24-19)14-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
InChIKeyTXRKFUQKAVUXMR-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.02
Rot. Bonds7

About methyl 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetate

methyl 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetate (PubChem CID 55802571) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is methyl 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetate
PubChem CID55802571
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Namemethyl 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccc(Cl)cc1)C(=O)C1=NN(Cc2ccccc2)C(=O)CC1
InChIInChI=1S/C22H22ClN3O4/c1-30-21(28)15-25(13-17-7-9-18(23)10-8-17)22(29)19-11-12-20(27)26(24-19)14-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
InChIKeyTXRKFUQKAVUXMR-UHFFFAOYSA-N
XLogP3.02
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetate with MolForge

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Related Compounds

1-benzyl-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 60559233
1-benzyl-N-[(4-cyanophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55737990
1-benzyl-6-oxo-N-[2-oxo-2-(propylamino)ethyl]-N-propyl-4,5-dihydropyridazine-3-carboxamide
CID 55894256
1-benzyl-N-methyl-6-oxo-N-(2-phenoxyethyl)-4,5-dihydropyridazine-3-carboxamide
CID 55739731
1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55739706
N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55979952
N,1-bis[(4-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55771101
1-benzyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55757697
methyl 2-[(4-chlorophenyl)methyl-(4-iodobenzoyl)amino]acetate
CID 52655224
methyl 2-[(4-chlorophenyl)methyl-[3-(phenylcarbamoylamino)propanoyl]amino]acetate
CID 55803002
2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]-4-methoxybutanoic acid
CID 120701993
methyl 2-[(4-chlorophenyl)methyl-(3,5-difluorobenzoyl)amino]acetate
CID 55802942

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetate?
The IUPAC name of methyl 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetate (CID 55802571) is methyl 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetate is COC(=O)CN(Cc1ccc(Cl)cc1)C(=O)C1=NN(Cc2ccccc2)C(=O)CC1.
What is the InChIKey of methyl 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetate?
The InChIKey is TXRKFUQKAVUXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-30-21(28)15-25(13-17-7-9-18(23)10-8-17)22(29)19-11-12-20(27)26(24-19)14-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3.
What are the key properties of methyl 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetate?
methyl 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetate has a molecular weight of 427.89 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetate is sourced from PubChem (CID 55802571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).