methyl 2-[5-[6-methoxy-4-[[1-(4-methylphenyl)piperidin-2-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate

C28H32N4O4 — CID 140928332

IUPACmethyl 2-[5-[6-methoxy-4-[[1-(4-methylphenyl)piperidin-2-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate
SMILES[H]/N=C(/Cc1ncc(-c2cc3c(OCC4CCCCN4c4ccc(C)cc4)cc(OC)cc3o2)[nH]1)OC
InChIInChI=1S/C28H32N4O4/c1-18-7-9-19(10-8-18)32-11-5-4-6-20(32)17-35-24-12-21(33-2)13-25-22(24)14-26(36-25)23-16-30-28(31-23)15-27(29)34-3/h7-10,12-14,16,20,29H,4-6,11,15,17H2,1-3H3,(H,30,31)/b29-27-
InChIKeyJGSGVGRJJJEHPO-OHYPFYFLSA-N
MW488.59 g/mol
LogP5.74
Rot. Bonds8

About methyl 2-[5-[6-methoxy-4-[[1-(4-methylphenyl)piperidin-2-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate

methyl 2-[5-[6-methoxy-4-[[1-(4-methylphenyl)piperidin-2-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate (PubChem CID 140928332) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is methyl 2-[5-[6-methoxy-4-[[1-(4-methylphenyl)piperidin-2-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate.

Molecular Properties

Compound Namemethyl 2-[5-[6-methoxy-4-[[1-(4-methylphenyl)piperidin-2-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate
PubChem CID140928332
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Namemethyl 2-[5-[6-methoxy-4-[[1-(4-methylphenyl)piperidin-2-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate
SMILES[H]/N=C(/Cc1ncc(-c2cc3c(OCC4CCCCN4c4ccc(C)cc4)cc(OC)cc3o2)[nH]1)OC
InChIInChI=1S/C28H32N4O4/c1-18-7-9-19(10-8-18)32-11-5-4-6-20(32)17-35-24-12-21(33-2)13-25-22(24)14-26(36-25)23-16-30-28(31-23)15-27(29)34-3/h7-10,12-14,16,20,29H,4-6,11,15,17H2,1-3H3,(H,30,31)/b29-27-
InChIKeyJGSGVGRJJJEHPO-OHYPFYFLSA-N
XLogP5.74
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[5-[6-methoxy-4-[[6-methylidene-1-(4-methylphenyl)piperidin-3-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate
CID 140928366
bis(6-methoxy-2-[6-methoxy-4-[[1-(5-methyl-2-pyridinyl)piperidin-3-yl]methoxy]-1-benzofuran-2-yl]-7H-imidazo[1,2-b]pyrazole);methyl 2-[5-[6-methoxy-4-[[6-methylidene-1-(4-methylphenyl)piperidin-3-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate;methyl 2-[5-[6-methoxy-4-[[1-(5-methyl-2-pyridinyl)piperidin-3-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate
CID 160856776
ethyl 4-[2-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]benzoate
CID 139292995
5-[(2S)-2-[[6-methoxy-2-(6-methylimidazo[1,2-a]pyridin-2-yl)-1-benzofuran-4-yl]oxymethyl]pyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 163215769
2-[2-[[6-methoxy-2-(6-methylimidazo[1,2-a]pyridin-2-yl)-1-benzofuran-4-yl]oxymethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 175227308
4-methoxy-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarboximidamide
CID 81302746
6-methoxy-2-[6-methoxy-4-[[1-(5-methyl-2-pyridinyl)piperidin-3-yl]methoxy]-1-benzofuran-2-yl]-7H-imidazo[1,2-b]pyrazole
CID 140928347
2-ethyl-1-(4-methylphenyl)piperidine
CID 90712958
2-[3-[[6-methoxy-2-(6-methylimidazo[1,2-a]pyridin-2-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile
CID 163215722
5-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarboximidamide
CID 107930849
2-methoxy-6-[6-methoxy-4-[[(3R)-1-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 139293044
[1-(3,4-dimethoxyphenyl)piperidin-2-yl]methanol
CID 117028012

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[6-methoxy-4-[[1-(4-methylphenyl)piperidin-2-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate?
The IUPAC name of methyl 2-[5-[6-methoxy-4-[[1-(4-methylphenyl)piperidin-2-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate (CID 140928332) is methyl 2-[5-[6-methoxy-4-[[1-(4-methylphenyl)piperidin-2-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate.
What is the SMILES notation for methyl 2-[5-[6-methoxy-4-[[1-(4-methylphenyl)piperidin-2-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate?
The canonical SMILES for methyl 2-[5-[6-methoxy-4-[[1-(4-methylphenyl)piperidin-2-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate is [H]/N=C(/Cc1ncc(-c2cc3c(OCC4CCCCN4c4ccc(C)cc4)cc(OC)cc3o2)[nH]1)OC.
What is the InChIKey of methyl 2-[5-[6-methoxy-4-[[1-(4-methylphenyl)piperidin-2-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate?
The InChIKey is JGSGVGRJJJEHPO-OHYPFYFLSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-18-7-9-19(10-8-18)32-11-5-4-6-20(32)17-35-24-12-21(33-2)13-25-22(24)14-26(36-25)23-16-30-28(31-23)15-27(29)34-3/h7-10,12-14,16,20,29H,4-6,11,15,17H2,1-3H3,(H,30,31)/b29-27-.
What are the key properties of methyl 2-[5-[6-methoxy-4-[[1-(4-methylphenyl)piperidin-2-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate?
methyl 2-[5-[6-methoxy-4-[[1-(4-methylphenyl)piperidin-2-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate has a molecular weight of 488.59 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[6-methoxy-4-[[1-(4-methylphenyl)piperidin-2-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate is sourced from PubChem (CID 140928332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).