[2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-cyanobenzoate

C25H26N2O4 — CID 8018181

IUPAC[2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)N(Cc2ccco2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H26N2O4/c26-14-17-3-5-21(6-4-17)24(29)31-16-23(28)27(15-22-2-1-7-30-22)25-11-18-8-19(12-25)10-20(9-18)13-25/h1-7,18-20H,8-13,15-16H2
InChIKeyKOFLQFYXBATNEN-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.31
Rot. Bonds6

About [2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-cyanobenzoate

[2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-cyanobenzoate (PubChem CID 8018181) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is [2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-cyanobenzoate
PubChem CID8018181
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name[2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)N(Cc2ccco2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H26N2O4/c26-14-17-3-5-21(6-4-17)24(29)31-16-23(28)27(15-22-2-1-7-30-22)25-11-18-8-19(12-25)10-20(9-18)13-25/h1-7,18-20H,8-13,15-16H2
InChIKeyKOFLQFYXBATNEN-UHFFFAOYSA-N
XLogP4.31
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-methoxybenzoate
CID 7985871
[2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549131
[2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate
CID 24600763
N-(1-adamantyl)-2-(2,3-dimethylphenoxy)-N-(furan-2-ylmethyl)acetamide
CID 18275406
N-(1-adamantyl)-2-[(Z)-(3-fluorophenyl)methylideneamino]oxy-N-(furan-2-ylmethyl)acetamide
CID 7704846
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 8846961
N-benzyl-4-cyano-N-(furan-2-ylmethyl)benzamide
CID 37429743
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 9201966
[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-cyanobenzoate
CID 9201883
[2-(1-adamantylamino)-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 4310598
ethyl 4-[[(4-cyanobenzoyl)-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46359313
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221

Frequently Asked Questions

What is the IUPAC name of [2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-cyanobenzoate (CID 8018181) is [2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-cyanobenzoate is N#Cc1ccc(C(=O)OCC(=O)N(Cc2ccco2)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is KOFLQFYXBATNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c26-14-17-3-5-21(6-4-17)24(29)31-16-23(28)27(15-22-2-1-7-30-22)25-11-18-8-19(12-25)10-20(9-18)13-25/h1-7,18-20H,8-13,15-16H2.
What are the key properties of [2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-cyanobenzoate?
[2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 418.49 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 8018181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).