[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate

C28H34N2O7 — CID 3320064

IUPAC[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C28H34N2O7/c1-16(28-12-17-7-18(13-28)9-19(8-17)14-28)29-25(31)15-37-27(33)20-10-23(34-2)24(35-3)11-21(20)30-26(32)22-5-4-6-36-22/h4-6,10-11,16-19H,7-9,12-15H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyQUSYVIGFHFJWFX-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.43
Rot. Bonds9

About [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate

[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate (PubChem CID 3320064) has the molecular formula C28H34N2O7 and a molecular weight of 510.59 g/mol. Its IUPAC name is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
PubChem CID3320064
Molecular FormulaC28H34N2O7
Molecular Weight510.59 g/mol
Exact Mass510.24
IUPAC Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C28H34N2O7/c1-16(28-12-17-7-18(13-28)9-19(8-17)14-28)29-25(31)15-37-27(33)20-10-23(34-2)24(35-3)11-21(20)30-26(32)22-5-4-6-36-22/h4-6,10-11,16-19H,7-9,12-15H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyQUSYVIGFHFJWFX-UHFFFAOYSA-N
XLogP4.43
TPSA116.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 16534373
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 3998206
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 16534370
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 16534409
2-hydroxyethyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 24530674
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 30758901
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 2627097
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 2462595
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 4308899
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 16540227
N-[3-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-oxopropyl]furan-2-carboxamide
CID 7689128
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 2357066

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate (CID 3320064) is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The canonical SMILES for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate is COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The InChIKey is QUSYVIGFHFJWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O7/c1-16(28-12-17-7-18(13-28)9-19(8-17)14-28)29-25(31)15-37-27(33)20-10-23(34-2)24(35-3)11-21(20)30-26(32)22-5-4-6-36-22/h4-6,10-11,16-19H,7-9,12-15H2,1-3H3,(H,29,31)(H,30,32).
What are the key properties of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate has a molecular weight of 510.59 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate is sourced from PubChem (CID 3320064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).