methyl 3-[4-(methoxymethoxy)-N-pyridin-3-ylanilino]-3-oxopropanoate

C17H18N2O5 — CID 135365269

IUPACmethyl 3-[4-(methoxymethoxy)-N-pyridin-3-ylanilino]-3-oxopropanoate
SMILESCOCOc1ccc(N(C(=O)CC(=O)OC)c2cccnc2)cc1
InChIInChI=1S/C17H18N2O5/c1-22-12-24-15-7-5-13(6-8-15)19(14-4-3-9-18-11-14)16(20)10-17(21)23-2/h3-9,11H,10,12H2,1-2H3
InChIKeyWSRUEIMUFVTUPI-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.29
Rot. Bonds7

About methyl 3-[4-(methoxymethoxy)-N-pyridin-3-ylanilino]-3-oxopropanoate

methyl 3-[4-(methoxymethoxy)-N-pyridin-3-ylanilino]-3-oxopropanoate (PubChem CID 135365269) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 3-[4-(methoxymethoxy)-N-pyridin-3-ylanilino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(methoxymethoxy)-N-pyridin-3-ylanilino]-3-oxopropanoate
PubChem CID135365269
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Namemethyl 3-[4-(methoxymethoxy)-N-pyridin-3-ylanilino]-3-oxopropanoate
SMILESCOCOc1ccc(N(C(=O)CC(=O)OC)c2cccnc2)cc1
InChIInChI=1S/C17H18N2O5/c1-22-12-24-15-7-5-13(6-8-15)19(14-4-3-9-18-11-14)16(20)10-17(21)23-2/h3-9,11H,10,12H2,1-2H3
InChIKeyWSRUEIMUFVTUPI-UHFFFAOYSA-N
XLogP2.29
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-(methoxymethoxy)-N-methylanilino]-3-oxopropanoate
CID 135365380
methyl 3-[methyl(pyridin-3-ylmethyl)amino]-3-oxopropanoate
CID 115174424
methyl N-methoxycarbonyl-N-pyridin-3-ylcarbamate
CID 138436775
1,3-diaminourea;3-methoxypyridine
CID 175323453
2-[4-(4-methoxy-N-nitrosoanilino)phenoxy]-N-methyl-N-pyridin-3-ylacetamide
CID 10408190
N,N-dimethyl-4-pyridin-3-yloxybutanamide
CID 110486958
1,4-bis(methoxymethoxy)benzene
CID 542643
methyl 6-[formyl(pyridin-3-yl)amino]hexanoate
CID 71430476
N-(4-methoxyphenyl)-2-phenoxy-N-(pyridin-3-ylmethyl)acetamide
CID 110360620
methyl 2-(4-pyridin-3-ylimidazol-1-yl)acetate
CID 86591825
2-(4-methylphenoxy)-N-(4-methylphenyl)-N-phenylacetamide
CID 70115450
methyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate
CID 51097580

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(methoxymethoxy)-N-pyridin-3-ylanilino]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-(methoxymethoxy)-N-pyridin-3-ylanilino]-3-oxopropanoate (CID 135365269) is methyl 3-[4-(methoxymethoxy)-N-pyridin-3-ylanilino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-(methoxymethoxy)-N-pyridin-3-ylanilino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-(methoxymethoxy)-N-pyridin-3-ylanilino]-3-oxopropanoate is COCOc1ccc(N(C(=O)CC(=O)OC)c2cccnc2)cc1.
What is the InChIKey of methyl 3-[4-(methoxymethoxy)-N-pyridin-3-ylanilino]-3-oxopropanoate?
The InChIKey is WSRUEIMUFVTUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-22-12-24-15-7-5-13(6-8-15)19(14-4-3-9-18-11-14)16(20)10-17(21)23-2/h3-9,11H,10,12H2,1-2H3.
What are the key properties of methyl 3-[4-(methoxymethoxy)-N-pyridin-3-ylanilino]-3-oxopropanoate?
methyl 3-[4-(methoxymethoxy)-N-pyridin-3-ylanilino]-3-oxopropanoate has a molecular weight of 330.34 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(methoxymethoxy)-N-pyridin-3-ylanilino]-3-oxopropanoate is sourced from PubChem (CID 135365269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).