[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-(adamantane-1-carbonylamino)benzoate

C25H34N2O4 — CID 8568957

IUPAC[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-(adamantane-1-carbonylamino)benzoate
SMILESCCC(C)(C)NC(=O)COC(=O)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H34N2O4/c1-4-24(2,3)27-21(28)15-31-22(29)19-5-7-20(8-6-19)26-23(30)25-12-16-9-17(13-25)11-18(10-16)14-25/h5-8,16-18H,4,9-15H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyHBZXHRKFOYCCDB-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.30
Rot. Bonds7

About [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-(adamantane-1-carbonylamino)benzoate

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-(adamantane-1-carbonylamino)benzoate (PubChem CID 8568957) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-(adamantane-1-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-(adamantane-1-carbonylamino)benzoate
PubChem CID8568957
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-(adamantane-1-carbonylamino)benzoate
SMILESCCC(C)(C)NC(=O)COC(=O)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H34N2O4/c1-4-24(2,3)27-21(28)15-31-22(29)19-5-7-20(8-6-19)26-23(30)25-12-16-9-17(13-25)11-18(10-16)14-25/h5-8,16-18H,4,9-15H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyHBZXHRKFOYCCDB-UHFFFAOYSA-N
XLogP4.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-(adamantane-1-carbonylamino)benzoate with MolForge

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Related Compounds

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 18202917
N-(4-acetylphenyl)adamantane-1-carboxamide
CID 2836424
N-[4-(butanoylamino)phenyl]adamantane-1-carboxamide
CID 54787349
ethyl 4-[[2-[4-(adamantane-1-carbonylamino)piperidin-1-yl]acetyl]amino]benzoate
CID 3220815
4-[[(3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]amino]benzoic acid
CID 6990096
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]adamantane-1-carboxamide
CID 32937893
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190927
N-(4-ethoxyphenyl)tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 4231601
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491231
butyl 4-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]benzoate
CID 7695320
ethyl 4-(1-adamantylmethylamino)benzoate
CID 57474987
[2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4877219

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-(adamantane-1-carbonylamino)benzoate?
The IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-(adamantane-1-carbonylamino)benzoate (CID 8568957) is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-(adamantane-1-carbonylamino)benzoate.
What is the SMILES notation for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-(adamantane-1-carbonylamino)benzoate?
The canonical SMILES for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-(adamantane-1-carbonylamino)benzoate is CCC(C)(C)NC(=O)COC(=O)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-(adamantane-1-carbonylamino)benzoate?
The InChIKey is HBZXHRKFOYCCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-4-24(2,3)27-21(28)15-31-22(29)19-5-7-20(8-6-19)26-23(30)25-12-16-9-17(13-25)11-18(10-16)14-25/h5-8,16-18H,4,9-15H2,1-3H3,(H,26,30)(H,27,28).
What are the key properties of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-(adamantane-1-carbonylamino)benzoate?
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-(adamantane-1-carbonylamino)benzoate has a molecular weight of 426.56 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-(adamantane-1-carbonylamino)benzoate is sourced from PubChem (CID 8568957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).