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

C21H27NO4 — CID 9126869

IUPAC[2-(3-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
SMILESCc1cccc(NC(=O)COC(=O)CC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c1
InChIInChI=1S/C21H27NO4/c1-14-3-2-4-17(5-14)22-18(23)12-26-19(24)11-20-7-15-6-16(8-20)10-21(25,9-15)13-20/h2-5,15-16,25H,6-13H2,1H3,(H,22,23)/t15-,16+,20?,21?
InChIKeyYHZPVNAPXKMXNJ-XBLGPDGASA-N
MW357.45 g/mol
LogP3.20
Rot. Bonds5

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

[2-(3-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate (PubChem CID 9126869) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
PubChem CID9126869
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
SMILESCc1cccc(NC(=O)COC(=O)CC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c1
InChIInChI=1S/C21H27NO4/c1-14-3-2-4-17(5-14)22-18(23)12-26-19(24)11-20-7-15-6-16(8-20)10-21(25,9-15)13-20/h2-5,15-16,25H,6-13H2,1H3,(H,22,23)/t15-,16+,20?,21?
InChIKeyYHZPVNAPXKMXNJ-XBLGPDGASA-N
XLogP3.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(3-methylanilino)-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-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126954
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127801
[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833182
2-[(3-hydroxy-1-adamantyl)amino]-N-(3-methylphenyl)acetamide
CID 154930175
[2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4828855
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127603
N-[3-[[2-(3-hydroxy-1-adamantyl)acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 42942168
[2-(3-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470795
2-(3-hydroxy-1-adamantyl)-N-phenylacetamide
CID 18104229
phenacyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127158
[2-(3-chloroanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98306321

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate (CID 9126869) is [2-(3-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate is Cc1cccc(NC(=O)COC(=O)CC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The InChIKey is YHZPVNAPXKMXNJ-XBLGPDGASA-N. The full InChI is InChI=1S/C21H27NO4/c1-14-3-2-4-17(5-14)22-18(23)12-26-19(24)11-20-7-15-6-16(8-20)10-21(25,9-15)13-20/h2-5,15-16,25H,6-13H2,1H3,(H,22,23)/t15-,16+,20?,21?.
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
[2-(3-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate has a molecular weight of 357.45 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate is sourced from PubChem (CID 9126869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).