2-(4-chlorophenoxy)-N-(5-formyl-2-adamantyl)-2-methylpropanamide

C21H26ClNO3 — CID 87391765

IUPAC2-(4-chlorophenoxy)-N-(5-formyl-2-adamantyl)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(C=O)(C3)C2
InChIInChI=1S/C21H26ClNO3/c1-20(2,26-17-5-3-16(22)4-6-17)19(25)23-18-14-7-13-8-15(18)11-21(9-13,10-14)12-24/h3-6,12-15,18H,7-11H2,1-2H3,(H,23,25)
InChIKeySOTRDKWGPMEGFZ-UHFFFAOYSA-N
MW375.90 g/mol
LogP4.01
Rot. Bonds5

About 2-(4-chlorophenoxy)-N-(5-formyl-2-adamantyl)-2-methylpropanamide

2-(4-chlorophenoxy)-N-(5-formyl-2-adamantyl)-2-methylpropanamide (PubChem CID 87391765) has the molecular formula C21H26ClNO3 and a molecular weight of 375.90 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-(5-formyl-2-adamantyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-(5-formyl-2-adamantyl)-2-methylpropanamide
PubChem CID87391765
Molecular FormulaC21H26ClNO3
Molecular Weight375.90 g/mol
Exact Mass375.16
IUPAC Name2-(4-chlorophenoxy)-N-(5-formyl-2-adamantyl)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(C=O)(C3)C2
InChIInChI=1S/C21H26ClNO3/c1-20(2,26-17-5-3-16(22)4-6-17)19(25)23-18-14-7-13-8-15(18)11-21(9-13,10-14)12-24/h3-6,12-15,18H,7-11H2,1-2H3,(H,23,25)
InChIKeySOTRDKWGPMEGFZ-UHFFFAOYSA-N
XLogP4.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-(5-formyl-2-adamantyl)-2-methylpropanamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-(5-formyl-2-adamantyl)-2-methylpropanamide (CID 87391765) is 2-(4-chlorophenoxy)-N-(5-formyl-2-adamantyl)-2-methylpropanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-(5-formyl-2-adamantyl)-2-methylpropanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-(5-formyl-2-adamantyl)-2-methylpropanamide is CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(C=O)(C3)C2.
What is the InChIKey of 2-(4-chlorophenoxy)-N-(5-formyl-2-adamantyl)-2-methylpropanamide?
The InChIKey is SOTRDKWGPMEGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO3/c1-20(2,26-17-5-3-16(22)4-6-17)19(25)23-18-14-7-13-8-15(18)11-21(9-13,10-14)12-24/h3-6,12-15,18H,7-11H2,1-2H3,(H,23,25).
What are the key properties of 2-(4-chlorophenoxy)-N-(5-formyl-2-adamantyl)-2-methylpropanamide?
2-(4-chlorophenoxy)-N-(5-formyl-2-adamantyl)-2-methylpropanamide has a molecular weight of 375.90 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-(5-formyl-2-adamantyl)-2-methylpropanamide is sourced from PubChem (CID 87391765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).