[2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate

C21H27NO5 — CID 9126954

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
SMILESCOc1ccc(NC(=O)COC(=O)CC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1
InChIInChI=1S/C21H27NO5/c1-26-17-4-2-16(3-5-17)22-18(23)12-27-19(24)11-20-7-14-6-15(8-20)10-21(25,9-14)13-20/h2-5,14-15,25H,6-13H2,1H3,(H,22,23)/t14-,15+,20?,21?
InChIKeySXQXQOVEOHNQEZ-XFKLWTPLSA-N
MW373.45 g/mol
LogP2.90
Rot. Bonds6

About [2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate

[2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate (PubChem CID 9126954) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
PubChem CID9126954
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
SMILESCOc1ccc(NC(=O)COC(=O)CC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1
InChIInChI=1S/C21H27NO5/c1-26-17-4-2-16(3-5-17)22-18(23)12-27-19(24)11-20-7-14-6-15(8-20)10-21(25,9-14)13-20/h2-5,14-15,25H,6-13H2,1H3,(H,22,23)/t14-,15+,20?,21?
InChIKeySXQXQOVEOHNQEZ-XFKLWTPLSA-N
XLogP2.90
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate with MolForge

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126908
[2-(3-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126869
N'-[2-(3-hydroxy-1-adamantyl)acetyl]-2-(4-methoxyphenyl)acetohydrazide
CID 24553914
[2-(4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415160
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127801
ethyl 2-[3-[4-[(4-methoxybenzoyl)amino]phenyl]-1-adamantyl]acetate
CID 23996001
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(1-adamantyl)acetate
CID 7695749
[2-(4-acetamidoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4543424
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4572658
[2-(4-methoxyanilino)-2-oxoethyl] propanoate
CID 7851370
[2-(3-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470795
butyl 4-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]benzoate
CID 7695320

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate (CID 9126954) is [2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate is COc1ccc(NC(=O)COC(=O)CC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The InChIKey is SXQXQOVEOHNQEZ-XFKLWTPLSA-N. The full InChI is InChI=1S/C21H27NO5/c1-26-17-4-2-16(3-5-17)22-18(23)12-27-19(24)11-20-7-14-6-15(8-20)10-21(25,9-14)13-20/h2-5,14-15,25H,6-13H2,1H3,(H,22,23)/t14-,15+,20?,21?.
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate has a molecular weight of 373.45 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate is sourced from PubChem (CID 9126954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).