N'-[1-(1-adamantyl)ethyl]-N-(2-methylpropyl)pentanediamide

C21H36N2O2 — CID 164628811

IUPACN'-[1-(1-adamantyl)ethyl]-N-(2-methylpropyl)pentanediamide
SMILESCC(C)CNC(=O)CCCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H36N2O2/c1-14(2)13-22-19(24)5-4-6-20(25)23-15(3)21-10-16-7-17(11-21)9-18(8-16)12-21/h14-18H,4-13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyXJDUVHOVMDVTBE-UHFFFAOYSA-N
MW348.53 g/mol
LogP3.65
Rot. Bonds8

About N'-[1-(1-adamantyl)ethyl]-N-(2-methylpropyl)pentanediamide

N'-[1-(1-adamantyl)ethyl]-N-(2-methylpropyl)pentanediamide (PubChem CID 164628811) has the molecular formula C21H36N2O2 and a molecular weight of 348.53 g/mol. Its IUPAC name is N'-[1-(1-adamantyl)ethyl]-N-(2-methylpropyl)pentanediamide.

Molecular Properties

Compound NameN'-[1-(1-adamantyl)ethyl]-N-(2-methylpropyl)pentanediamide
PubChem CID164628811
Molecular FormulaC21H36N2O2
Molecular Weight348.53 g/mol
Exact Mass348.28
IUPAC NameN'-[1-(1-adamantyl)ethyl]-N-(2-methylpropyl)pentanediamide
SMILESCC(C)CNC(=O)CCCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H36N2O2/c1-14(2)13-22-19(24)5-4-6-20(25)23-15(3)21-10-16-7-17(11-21)9-18(8-16)12-21/h14-18H,4-13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyXJDUVHOVMDVTBE-UHFFFAOYSA-N
XLogP3.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(1-adamantyl)ethyl]-N-(2-methylpropyl)pentanediamide?
The IUPAC name of N'-[1-(1-adamantyl)ethyl]-N-(2-methylpropyl)pentanediamide (CID 164628811) is N'-[1-(1-adamantyl)ethyl]-N-(2-methylpropyl)pentanediamide.
What is the SMILES notation for N'-[1-(1-adamantyl)ethyl]-N-(2-methylpropyl)pentanediamide?
The canonical SMILES for N'-[1-(1-adamantyl)ethyl]-N-(2-methylpropyl)pentanediamide is CC(C)CNC(=O)CCCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N'-[1-(1-adamantyl)ethyl]-N-(2-methylpropyl)pentanediamide?
The InChIKey is XJDUVHOVMDVTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O2/c1-14(2)13-22-19(24)5-4-6-20(25)23-15(3)21-10-16-7-17(11-21)9-18(8-16)12-21/h14-18H,4-13H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of N'-[1-(1-adamantyl)ethyl]-N-(2-methylpropyl)pentanediamide?
N'-[1-(1-adamantyl)ethyl]-N-(2-methylpropyl)pentanediamide has a molecular weight of 348.53 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(1-adamantyl)ethyl]-N-(2-methylpropyl)pentanediamide is sourced from PubChem (CID 164628811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).