(C-methoxycarbonimidoyl) 4-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate

C26H29N3O6 — CID 142029295

IUPAC(C-methoxycarbonimidoyl) 4-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])OC)c1cc2c(OCCCN3CCC(c4ccc5c(c4)OCO5)CC3)cccc2o1
InChIInChI=1S/C26H29N3O6/c1-30-26(28)35-25(27)24-15-19-20(4-2-5-21(19)34-24)31-13-3-10-29-11-8-17(9-12-29)18-6-7-22-23(14-18)33-16-32-22/h2,4-7,14-15,17,27-28H,3,8-13,16H2,1H3/b27-25-,28-26+
InChIKeyJPROIJUTEZCPHJ-ZQZMJUSDSA-N
MW479.53 g/mol
LogP4.73
Rot. Bonds7

About (C-methoxycarbonimidoyl) 4-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate

(C-methoxycarbonimidoyl) 4-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate (PubChem CID 142029295) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is (C-methoxycarbonimidoyl) 4-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate.

Molecular Properties

Compound Name(C-methoxycarbonimidoyl) 4-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate
PubChem CID142029295
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name(C-methoxycarbonimidoyl) 4-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])OC)c1cc2c(OCCCN3CCC(c4ccc5c(c4)OCO5)CC3)cccc2o1
InChIInChI=1S/C26H29N3O6/c1-30-26(28)35-25(27)24-15-19-20(4-2-5-21(19)34-24)31-13-3-10-29-11-8-17(9-12-29)18-6-7-22-23(14-18)33-16-32-22/h2,4-7,14-15,17,27-28H,3,8-13,16H2,1H3/b27-25-,28-26+
InChIKeyJPROIJUTEZCPHJ-ZQZMJUSDSA-N
XLogP4.73
TPSA110.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethanimidoyl 4-[3-[4-(1-methyl-2,3-dihydroindol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate
CID 142029398
1-aminoethyl 4-[3-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate
CID 142029198
acetylene;(E)-N,N-diethyl-1-[4-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-yl]but-1-en-1-amine
CID 142029193
(C-methylsulfanylcarbonimidoyl) 4-[(2R)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboximidate
CID 142029351
2-[4-[3-[4-(3,4-dichlorophenyl)piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 142029186
2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate
CID 142029374
1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propan-2-ol;hydrochloride
CID 162332016
3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propanoic acid
CID 94700040
3-(1,3-benzodioxol-5-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide
CID 110612243
N-[3-[[2-(cyclobutanecarboximidoyl)-1-benzofuran-4-yl]oxy]propyl]-1-[(3-methylphenyl)methyl]piperidin-4-amine
CID 142029208
1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol
CID 22729129
2-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]-N-cyclopropylacetamide
CID 16668006

Frequently Asked Questions

What is the IUPAC name of (C-methoxycarbonimidoyl) 4-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate?
The IUPAC name of (C-methoxycarbonimidoyl) 4-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate (CID 142029295) is (C-methoxycarbonimidoyl) 4-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate.
What is the SMILES notation for (C-methoxycarbonimidoyl) 4-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate?
The canonical SMILES for (C-methoxycarbonimidoyl) 4-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate is [H]/N=C(\O/C(=N/[H])OC)c1cc2c(OCCCN3CCC(c4ccc5c(c4)OCO5)CC3)cccc2o1.
What is the InChIKey of (C-methoxycarbonimidoyl) 4-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate?
The InChIKey is JPROIJUTEZCPHJ-ZQZMJUSDSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-30-26(28)35-25(27)24-15-19-20(4-2-5-21(19)34-24)31-13-3-10-29-11-8-17(9-12-29)18-6-7-22-23(14-18)33-16-32-22/h2,4-7,14-15,17,27-28H,3,8-13,16H2,1H3/b27-25-,28-26+.
What are the key properties of (C-methoxycarbonimidoyl) 4-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate?
(C-methoxycarbonimidoyl) 4-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate has a molecular weight of 479.53 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (C-methoxycarbonimidoyl) 4-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate is sourced from PubChem (CID 142029295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).