[3-[[7-[(3-hydroxy-1-benzofuran-6-yl)oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate

C25H32N2O5 — CID 91895712

IUPAC[3-[[7-[(3-hydroxy-1-benzofuran-6-yl)oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(O)coc3c2)c1
InChIInChI=1S/C25H32N2O5/c1-26-25(29)32-21-10-8-9-19(15-21)17-27(2)13-6-4-3-5-7-14-30-20-11-12-22-23(28)18-31-24(22)16-20/h8-12,15-16,18,28H,3-7,13-14,17H2,1-2H3,(H,26,29)
InChIKeyKCNPJIVMVBHLOM-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.32
Rot. Bonds12

About [3-[[7-[(3-hydroxy-1-benzofuran-6-yl)oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate

[3-[[7-[(3-hydroxy-1-benzofuran-6-yl)oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate (PubChem CID 91895712) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is [3-[[7-[(3-hydroxy-1-benzofuran-6-yl)oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[[7-[(3-hydroxy-1-benzofuran-6-yl)oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate
PubChem CID91895712
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name[3-[[7-[(3-hydroxy-1-benzofuran-6-yl)oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(O)coc3c2)c1
InChIInChI=1S/C25H32N2O5/c1-26-25(29)32-21-10-8-9-19(15-21)17-27(2)13-6-4-3-5-7-14-30-20-11-12-22-23(28)18-31-24(22)16-20/h8-12,15-16,18,28H,3-7,13-14,17H2,1-2H3,(H,26,29)
InChIKeyKCNPJIVMVBHLOM-UHFFFAOYSA-N
XLogP5.32
TPSA84.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride
CID 23645340
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CID 45261793
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CID 11006704
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CID 72697193
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CID 122028769
N-benzyl-3-(3-ethoxyphenoxy)-N-methylpropan-1-amine
CID 2182253
6-[(3-methoxyphenyl)methyl-methylamino]hexan-1-ol
CID 103737738
[4-[3-(N-methylanilino)propoxy]phenyl] N-methylcarbamate
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3-[[methyl(3-phenoxypropyl)amino]methyl]aniline
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(4-docosoxyphenyl) N-methylcarbamate
CID 172715138
2-[methyl-[(3-propoxyphenyl)methyl]amino]acetic acid
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methyl 7-[3-(bromomethyl)phenoxy]heptanoate
CID 169093591

Frequently Asked Questions

What is the IUPAC name of [3-[[7-[(3-hydroxy-1-benzofuran-6-yl)oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate?
The IUPAC name of [3-[[7-[(3-hydroxy-1-benzofuran-6-yl)oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate (CID 91895712) is [3-[[7-[(3-hydroxy-1-benzofuran-6-yl)oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[[7-[(3-hydroxy-1-benzofuran-6-yl)oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[[7-[(3-hydroxy-1-benzofuran-6-yl)oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate is CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(O)coc3c2)c1.
What is the InChIKey of [3-[[7-[(3-hydroxy-1-benzofuran-6-yl)oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate?
The InChIKey is KCNPJIVMVBHLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-26-25(29)32-21-10-8-9-19(15-21)17-27(2)13-6-4-3-5-7-14-30-20-11-12-22-23(28)18-31-24(22)16-20/h8-12,15-16,18,28H,3-7,13-14,17H2,1-2H3,(H,26,29).
What are the key properties of [3-[[7-[(3-hydroxy-1-benzofuran-6-yl)oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate?
[3-[[7-[(3-hydroxy-1-benzofuran-6-yl)oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate has a molecular weight of 440.54 g/mol, XLogP of 5.32, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[7-[(3-hydroxy-1-benzofuran-6-yl)oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 91895712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).