1-(1-adamantyl)-2-(4-chloroanilino)ethanone

C18H22ClNO — CID 59322088

IUPAC1-(1-adamantyl)-2-(4-chloroanilino)ethanone
SMILESO=C(CNc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22ClNO/c19-15-1-3-16(4-2-15)20-11-17(21)18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14,20H,5-11H2
InChIKeyVMEJMZDTWVGQTB-UHFFFAOYSA-N
MW303.83 g/mol
LogP4.54
Rot. Bonds4

About 1-(1-adamantyl)-2-(4-chloroanilino)ethanone

1-(1-adamantyl)-2-(4-chloroanilino)ethanone (PubChem CID 59322088) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(4-chloroanilino)ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(4-chloroanilino)ethanone
PubChem CID59322088
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name1-(1-adamantyl)-2-(4-chloroanilino)ethanone
SMILESO=C(CNc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22ClNO/c19-15-1-3-16(4-2-15)20-11-17(21)18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14,20H,5-11H2
InChIKeyVMEJMZDTWVGQTB-UHFFFAOYSA-N
XLogP4.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(4-chloroanilino)ethanone?
The IUPAC name of 1-(1-adamantyl)-2-(4-chloroanilino)ethanone (CID 59322088) is 1-(1-adamantyl)-2-(4-chloroanilino)ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(4-chloroanilino)ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(4-chloroanilino)ethanone is O=C(CNc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(4-chloroanilino)ethanone?
The InChIKey is VMEJMZDTWVGQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c19-15-1-3-16(4-2-15)20-11-17(21)18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14,20H,5-11H2.
What are the key properties of 1-(1-adamantyl)-2-(4-chloroanilino)ethanone?
1-(1-adamantyl)-2-(4-chloroanilino)ethanone has a molecular weight of 303.83 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(4-chloroanilino)ethanone is sourced from PubChem (CID 59322088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).