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

C29H35NO3 — CID 44590339

IUPAC4-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide
SMILESO=C(CCC12CC3CC(CC(C3)C1)C2)C(=O)NCCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H35NO3/c31-27(10-12-29-17-23-14-24(18-29)16-25(15-23)19-29)28(32)30-13-11-21-6-8-26(9-7-21)33-20-22-4-2-1-3-5-22/h1-9,23-25H,10-20H2,(H,30,32)
InChIKeyUJKZDLWTTGZNAO-UHFFFAOYSA-N
MW445.60 g/mol
LogP5.49
Rot. Bonds10

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

4-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide (PubChem CID 44590339) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is 4-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide
PubChem CID44590339
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Name4-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide
SMILESO=C(CCC12CC3CC(CC(C3)C1)C2)C(=O)NCCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H35NO3/c31-27(10-12-29-17-23-14-24(18-29)16-25(15-23)19-29)28(32)30-13-11-21-6-8-26(9-7-21)33-20-22-4-2-1-3-5-22/h1-9,23-25H,10-20H2,(H,30,32)
InChIKeyUJKZDLWTTGZNAO-UHFFFAOYSA-N
XLogP5.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 55.49
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 4-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide?
The IUPAC name of 4-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide (CID 44590339) is 4-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide?
The canonical SMILES for 4-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide is O=C(CCC12CC3CC(CC(C3)C1)C2)C(=O)NCCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 4-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide?
The InChIKey is UJKZDLWTTGZNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3/c31-27(10-12-29-17-23-14-24(18-29)16-25(15-23)19-29)28(32)30-13-11-21-6-8-26(9-7-21)33-20-22-4-2-1-3-5-22/h1-9,23-25H,10-20H2,(H,30,32).
What are the key properties of 4-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide?
4-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide has a molecular weight of 445.60 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 44590339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).