3-(1-adamantyl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]-2-oxopropanamide

C26H36N2O4 — CID 44590936

IUPAC3-(1-adamantyl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]-2-oxopropanamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(OCCCN2CCOCC2)c1
InChIInChI=1S/C26H36N2O4/c29-24(18-26-15-19-11-20(16-26)13-21(12-19)17-26)25(30)27-22-3-1-4-23(14-22)32-8-2-5-28-6-9-31-10-7-28/h1,3-4,14,19-21H,2,5-13,15-18H2,(H,27,30)
InChIKeyRAKAPPJABUBSGD-UHFFFAOYSA-N
MW440.58 g/mol
LogP3.90
Rot. Bonds9

About 3-(1-adamantyl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]-2-oxopropanamide

3-(1-adamantyl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]-2-oxopropanamide (PubChem CID 44590936) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]-2-oxopropanamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]-2-oxopropanamide
PubChem CID44590936
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name3-(1-adamantyl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]-2-oxopropanamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(OCCCN2CCOCC2)c1
InChIInChI=1S/C26H36N2O4/c29-24(18-26-15-19-11-20(16-26)13-21(12-19)17-26)25(30)27-22-3-1-4-23(14-22)32-8-2-5-28-6-9-31-10-7-28/h1,3-4,14,19-21H,2,5-13,15-18H2,(H,27,30)
InChIKeyRAKAPPJABUBSGD-UHFFFAOYSA-N
XLogP3.90
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]-2-oxopropanamide?
The IUPAC name of 3-(1-adamantyl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]-2-oxopropanamide (CID 44590936) is 3-(1-adamantyl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]-2-oxopropanamide.
What is the SMILES notation for 3-(1-adamantyl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]-2-oxopropanamide?
The canonical SMILES for 3-(1-adamantyl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]-2-oxopropanamide is O=C(CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(OCCCN2CCOCC2)c1.
What is the InChIKey of 3-(1-adamantyl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]-2-oxopropanamide?
The InChIKey is RAKAPPJABUBSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/c29-24(18-26-15-19-11-20(16-26)13-21(12-19)17-26)25(30)27-22-3-1-4-23(14-22)32-8-2-5-28-6-9-31-10-7-28/h1,3-4,14,19-21H,2,5-13,15-18H2,(H,27,30).
What are the key properties of 3-(1-adamantyl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]-2-oxopropanamide?
3-(1-adamantyl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]-2-oxopropanamide has a molecular weight of 440.58 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]-2-oxopropanamide is sourced from PubChem (CID 44590936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).