3-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]propanamide

C28H33NO3 — CID 44590338

IUPAC3-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]propanamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)C(=O)NCCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H33NO3/c30-26(18-28-15-22-12-23(16-28)14-24(13-22)17-28)27(31)29-11-10-20-6-8-25(9-7-20)32-19-21-4-2-1-3-5-21/h1-9,22-24H,10-19H2,(H,29,31)
InChIKeyZQCOSRXPCNZYFP-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.10
Rot. Bonds9

About 3-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]propanamide

3-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]propanamide (PubChem CID 44590338) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is 3-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]propanamide
PubChem CID44590338
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Name3-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]propanamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)C(=O)NCCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H33NO3/c30-26(18-28-15-22-12-23(16-28)14-24(13-22)17-28)27(31)29-11-10-20-6-8-25(9-7-20)32-19-21-4-2-1-3-5-21/h1-9,22-24H,10-19H2,(H,29,31)
InChIKeyZQCOSRXPCNZYFP-UHFFFAOYSA-N
XLogP5.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]propanamide?
The IUPAC name of 3-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]propanamide (CID 44590338) is 3-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]propanamide is O=C(CC12CC3CC(CC(C3)C1)C2)C(=O)NCCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]propanamide?
The InChIKey is ZQCOSRXPCNZYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO3/c30-26(18-28-15-22-12-23(16-28)14-24(13-22)17-28)27(31)29-11-10-20-6-8-25(9-7-20)32-19-21-4-2-1-3-5-21/h1-9,22-24H,10-19H2,(H,29,31).
What are the key properties of 3-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]propanamide?
3-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]propanamide has a molecular weight of 431.58 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 44590338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).