methyl 4-[[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]phenoxy]methyl]benzoate

C22H21N3O4 — CID 9024504

IUPACmethyl 4-[[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=N\n3c(N)cc(C)cc3=O)cc2)cc1
InChIInChI=1S/C22H21N3O4/c1-15-11-20(23)25(21(26)12-15)24-13-16-5-9-19(10-6-16)29-14-17-3-7-18(8-4-17)22(27)28-2/h3-13H,14,23H2,1-2H3/b24-13-
InChIKeyYFZCRGAMWYOONL-CFRMEGHHSA-N
MW391.43 g/mol
LogP2.99
Rot. Bonds6

About methyl 4-[[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]phenoxy]methyl]benzoate

methyl 4-[[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]phenoxy]methyl]benzoate (PubChem CID 9024504) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl 4-[[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]phenoxy]methyl]benzoate
PubChem CID9024504
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Namemethyl 4-[[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=N\n3c(N)cc(C)cc3=O)cc2)cc1
InChIInChI=1S/C22H21N3O4/c1-15-11-20(23)25(21(26)12-15)24-13-16-5-9-19(10-6-16)29-14-17-3-7-18(8-4-17)22(27)28-2/h3-13H,14,23H2,1-2H3/b24-13-
InChIKeyYFZCRGAMWYOONL-CFRMEGHHSA-N
XLogP2.99
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]phenoxy]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]benzoate
CID 9024468
6-amino-1-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-methylpyridin-2-one
CID 9024414
6-amino-4-methyl-1-[(Z)-(4-pentoxyphenyl)methylideneamino]pyridin-2-one
CID 9024577
6-amino-1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methylpyridin-2-one
CID 23376474
methyl 4-[[4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]phenoxy]methyl]benzoate
CID 5094602
methyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate
CID 28942601
methyl 4-[[4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 135719914
methyl 4-[[4-[(E)-(benzhydrylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 6902718
(Z)-(diaminomethylideneamino)-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]azanium
CID 11921634
[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]-2-methoxyphenyl] furan-2-carboxylate
CID 9024509
methyl 4-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 23631878
methyl 4-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7973174

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]phenoxy]methyl]benzoate (CID 9024504) is methyl 4-[[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(/C=N\n3c(N)cc(C)cc3=O)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]phenoxy]methyl]benzoate?
The InChIKey is YFZCRGAMWYOONL-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-15-11-20(23)25(21(26)12-15)24-13-16-5-9-19(10-6-16)29-14-17-3-7-18(8-4-17)22(27)28-2/h3-13H,14,23H2,1-2H3/b24-13-.
What are the key properties of methyl 4-[[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]phenoxy]methyl]benzoate has a molecular weight of 391.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 9024504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).