butyl 4-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]benzoate

C25H33NO5 — CID 7695320

IUPACbutyl 4-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H33NO5/c1-2-3-8-30-24(29)20-4-6-21(7-5-20)26-22(27)16-31-23(28)15-25-12-17-9-18(13-25)11-19(10-17)14-25/h4-7,17-19H,2-3,8-16H2,1H3,(H,26,27)
InChIKeyVZCONKDTTHQANR-UHFFFAOYSA-N
MW427.54 g/mol
LogP4.73
Rot. Bonds9

About butyl 4-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]benzoate

butyl 4-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]benzoate (PubChem CID 7695320) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is butyl 4-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]benzoate
PubChem CID7695320
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Namebutyl 4-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H33NO5/c1-2-3-8-30-24(29)20-4-6-21(7-5-20)26-22(27)16-31-23(28)15-25-12-17-9-18(13-25)11-19(10-17)14-25/h4-7,17-19H,2-3,8-16H2,1H3,(H,26,27)
InChIKeyVZCONKDTTHQANR-UHFFFAOYSA-N
XLogP4.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
pentyl 4-(1-adamantylcarbamoylamino)benzoate
CID 11338104
butyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate
CID 7798928
[2-(4-ethylanilino)-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7251677
butyl 4-[[4-[2-(4-chlorophenyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 2883144
butyl 4-[[2-(2-naphthalen-1-ylacetyl)oxyacetyl]amino]benzoate
CID 7867111
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126954
butyl 4-(decanoylamino)benzoate
CID 3404776
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 31711351
[2-(4-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126908
butyl 4-[[4-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 4219345

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]benzoate (CID 7695320) is butyl 4-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of butyl 4-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]benzoate?
The InChIKey is VZCONKDTTHQANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5/c1-2-3-8-30-24(29)20-4-6-21(7-5-20)26-22(27)16-31-23(28)15-25-12-17-9-18(13-25)11-19(10-17)14-25/h4-7,17-19H,2-3,8-16H2,1H3,(H,26,27).
What are the key properties of butyl 4-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]benzoate?
butyl 4-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]benzoate has a molecular weight of 427.54 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 7695320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).