[2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-methoxybenzoate

C25H29NO5 — CID 7985871

IUPAC[2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)N(Cc2ccco2)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H29NO5/c1-29-21-5-2-4-20(11-21)24(28)31-16-23(27)26(15-22-6-3-7-30-22)25-12-17-8-18(13-25)10-19(9-17)14-25/h2-7,11,17-19H,8-10,12-16H2,1H3
InChIKeyXCSWTJRRMZTAMY-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.44
Rot. Bonds7

About [2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-methoxybenzoate

[2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-methoxybenzoate (PubChem CID 7985871) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is [2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-methoxybenzoate
PubChem CID7985871
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name[2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)N(Cc2ccco2)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H29NO5/c1-29-21-5-2-4-20(11-21)24(28)31-16-23(27)26(15-22-6-3-7-30-22)25-12-17-8-18(13-25)10-19(9-17)14-25/h2-7,11,17-19H,8-10,12-16H2,1H3
InChIKeyXCSWTJRRMZTAMY-UHFFFAOYSA-N
XLogP4.44
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018181
[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
[4-[2-(3-methoxybenzoyl)oxyacetyl]phenyl] furan-2-carboxylate
CID 1218467
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 9287411
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)methoxy]benzoate
CID 30992535
N-(furan-2-ylmethyl)-2-(3-methoxyphenoxy)-N-methylacetamide
CID 112779308
N-(furan-2-ylmethyl)-3-methoxy-N-(2-thiophen-2-ylethyl)benzamide
CID 90495633
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 7703025
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 30563009

Frequently Asked Questions

What is the IUPAC name of [2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-methoxybenzoate?
The IUPAC name of [2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-methoxybenzoate (CID 7985871) is [2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-methoxybenzoate.
What is the SMILES notation for [2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-methoxybenzoate?
The canonical SMILES for [2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)N(Cc2ccco2)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-methoxybenzoate?
The InChIKey is XCSWTJRRMZTAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-29-21-5-2-4-20(11-21)24(28)31-16-23(27)26(15-22-6-3-7-30-22)25-12-17-8-18(13-25)10-19(9-17)14-25/h2-7,11,17-19H,8-10,12-16H2,1H3.
What are the key properties of [2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-methoxybenzoate?
[2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-methoxybenzoate has a molecular weight of 423.51 g/mol, XLogP of 4.44, 7 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] 3-methoxybenzoate is sourced from PubChem (CID 7985871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).