2-(1-adamantyl)-N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanediamide

C31H48N2O2 — CID 2802742

IUPAC2-(1-adamantyl)-N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanediamide
SMILESCC(NC(=O)C(C(=O)NC(C)C1CC2CCC1C2)C12CC3CC(CC(C3)C1)C2)C1CC2CCC1C2
InChIInChI=1S/C31H48N2O2/c1-17(26-12-19-3-5-24(26)10-19)32-29(34)28(31-14-21-7-22(15-31)9-23(8-21)16-31)30(35)33-18(2)27-13-20-4-6-25(27)11-20/h17-28H,3-16H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyRQIKJHBGAARHAO-UHFFFAOYSA-N
MW480.74 g/mol
LogP5.70
Rot. Bonds7

About 2-(1-adamantyl)-N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanediamide

2-(1-adamantyl)-N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanediamide (PubChem CID 2802742) has the molecular formula C31H48N2O2 and a molecular weight of 480.74 g/mol. Its IUPAC name is 2-(1-adamantyl)-N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanediamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanediamide
PubChem CID2802742
Molecular FormulaC31H48N2O2
Molecular Weight480.74 g/mol
Exact Mass480.37
IUPAC Name2-(1-adamantyl)-N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanediamide
SMILESCC(NC(=O)C(C(=O)NC(C)C1CC2CCC1C2)C12CC3CC(CC(C3)C1)C2)C1CC2CCC1C2
InChIInChI=1S/C31H48N2O2/c1-17(26-12-19-3-5-24(26)10-19)32-29(34)28(31-14-21-7-22(15-31)9-23(8-21)16-31)30(35)33-18(2)27-13-20-4-6-25(27)11-20/h17-28H,3-16H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyRQIKJHBGAARHAO-UHFFFAOYSA-N
XLogP5.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.74
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanediamide?
The IUPAC name of 2-(1-adamantyl)-N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanediamide (CID 2802742) is 2-(1-adamantyl)-N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanediamide.
What is the SMILES notation for 2-(1-adamantyl)-N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanediamide?
The canonical SMILES for 2-(1-adamantyl)-N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanediamide is CC(NC(=O)C(C(=O)NC(C)C1CC2CCC1C2)C12CC3CC(CC(C3)C1)C2)C1CC2CCC1C2.
What is the InChIKey of 2-(1-adamantyl)-N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanediamide?
The InChIKey is RQIKJHBGAARHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O2/c1-17(26-12-19-3-5-24(26)10-19)32-29(34)28(31-14-21-7-22(15-31)9-23(8-21)16-31)30(35)33-18(2)27-13-20-4-6-25(27)11-20/h17-28H,3-16H2,1-2H3,(H,32,34)(H,33,35).
What are the key properties of 2-(1-adamantyl)-N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanediamide?
2-(1-adamantyl)-N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanediamide has a molecular weight of 480.74 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanediamide is sourced from PubChem (CID 2802742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).