[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

C24H31NO5 — CID 45353088

IUPAC[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)cc1
InChIInChI=1S/C24H31NO5/c1-16(26)25-8-2-3-17-4-6-20(7-5-17)21(27)14-30-22(28)23-10-18-9-19(11-23)13-24(29,12-18)15-23/h4-7,18-19,29H,2-3,8-15H2,1H3,(H,25,26)
InChIKeyWBXJXZXFXHPCRE-UHFFFAOYSA-N
MW413.51 g/mol
LogP2.81
Rot. Bonds8

About [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 45353088) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID45353088
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)cc1
InChIInChI=1S/C24H31NO5/c1-16(26)25-8-2-3-17-4-6-20(7-5-17)21(27)14-30-22(28)23-10-18-9-19(11-23)13-24(29,12-18)15-23/h4-7,18-19,29H,2-3,8-15H2,1H3,(H,25,26)
InChIKeyWBXJXZXFXHPCRE-UHFFFAOYSA-N
XLogP2.81
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98216092
[2-(4-acetamidoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4543424
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 3908266
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 30996024
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-phenylpropanoate
CID 7627427
[2-(3-methylbutylamino)-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 22489736
[2-(4-carbamoylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3894790
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4218406
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458908
(4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate
CID 5006139
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,3-diphenylpropanoate
CID 46817553
[2-(3,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470768

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 45353088) is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is CC(=O)NCCCc1ccc(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)cc1.
What is the InChIKey of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is WBXJXZXFXHPCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-16(26)25-8-2-3-17-4-6-20(7-5-17)21(27)14-30-22(28)23-10-18-9-19(11-23)13-24(29,12-18)15-23/h4-7,18-19,29H,2-3,8-15H2,1H3,(H,25,26).
What are the key properties of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 413.51 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 45353088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).