methyl (4R,5S)-4-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

C22H22IN3O6 — CID 2243570

IUPACmethyl (4R,5S)-4-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@@H](c2cc(I)c(OCC(=O)Nc3ccccc3)c(OC)c2)[C@@H]1C(=O)OC
InChIInChI=1S/C22H22IN3O6/c1-12-18(21(28)31-3)19(26-22(29)24-12)13-9-15(23)20(16(10-13)30-2)32-11-17(27)25-14-7-5-4-6-8-14/h4-10,18-19H,1,11H2,2-3H3,(H,25,27)(H2,24,26,29)/t18-,19+/m1/s1
InChIKeyCGZZTKCWGMPKJM-MOPGFXCFSA-N
MW551.34 g/mol
LogP2.97
Rot. Bonds7

About methyl (4R,5S)-4-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

methyl (4R,5S)-4-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 2243570) has the molecular formula C22H22IN3O6 and a molecular weight of 551.34 g/mol. Its IUPAC name is methyl (4R,5S)-4-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-4-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID2243570
Molecular FormulaC22H22IN3O6
Molecular Weight551.34 g/mol
Exact Mass551.06
IUPAC Namemethyl (4R,5S)-4-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@@H](c2cc(I)c(OCC(=O)Nc3ccccc3)c(OC)c2)[C@@H]1C(=O)OC
InChIInChI=1S/C22H22IN3O6/c1-12-18(21(28)31-3)19(26-22(29)24-12)13-9-15(23)20(16(10-13)30-2)32-11-17(27)25-14-7-5-4-6-8-14/h4-10,18-19H,1,11H2,2-3H3,(H,25,27)(H2,24,26,29)/t18-,19+/m1/s1
InChIKeyCGZZTKCWGMPKJM-MOPGFXCFSA-N
XLogP2.97
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.34
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (4R,5S)-4-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate with MolForge

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Related Compounds

methyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 5162709
2-phenylethyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 5083805
2-[4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-iodo-6-methoxyphenoxy]-N-phenylacetamide
CID 126274553
2-[2-iodo-6-methoxy-4-[(2-methylanilino)methyl]phenoxy]-N-phenylacetamide
CID 126267141
cyclooctyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4077950
2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide
CID 126263104
N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]acetamide
CID 126230156
2-[2-iodo-6-methoxy-4-[(3-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126257833
propyl 4-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847184
2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide
CID 126051304
(4R,5S)-4-(4-ethoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2301558
2-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]oxy-N-phenylacetamide
CID 126381158

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-4-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4R,5S)-4-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (CID 2243570) is methyl (4R,5S)-4-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4R,5S)-4-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4R,5S)-4-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is C=C1NC(=O)N[C@@H](c2cc(I)c(OCC(=O)Nc3ccccc3)c(OC)c2)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (4R,5S)-4-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is CGZZTKCWGMPKJM-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H22IN3O6/c1-12-18(21(28)31-3)19(26-22(29)24-12)13-9-15(23)20(16(10-13)30-2)32-11-17(27)25-14-7-5-4-6-8-14/h4-10,18-19H,1,11H2,2-3H3,(H,25,27)(H2,24,26,29)/t18-,19+/m1/s1.
What are the key properties of methyl (4R,5S)-4-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
methyl (4R,5S)-4-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 551.34 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-4-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2243570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).