N-[2-(3,5-dimethyl-1-adamantyl)ethyl]cyclohexanecarboxamide

C21H35NO — CID 3363572

IUPACN-[2-(3,5-dimethyl-1-adamantyl)ethyl]cyclohexanecarboxamide
SMILESCC12CC3CC(C)(C1)CC(CCNC(=O)C1CCCCC1)(C3)C2
InChIInChI=1S/C21H35NO/c1-19-10-16-11-20(2,13-19)15-21(12-16,14-19)8-9-22-18(23)17-6-4-3-5-7-17/h16-17H,3-15H2,1-2H3,(H,22,23)
InChIKeyOFERKBFYZYWCHQ-UHFFFAOYSA-N
MW317.52 g/mol
LogP5.07
Rot. Bonds4

About N-[2-(3,5-dimethyl-1-adamantyl)ethyl]cyclohexanecarboxamide

N-[2-(3,5-dimethyl-1-adamantyl)ethyl]cyclohexanecarboxamide (PubChem CID 3363572) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1-adamantyl)ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1-adamantyl)ethyl]cyclohexanecarboxamide
PubChem CID3363572
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC NameN-[2-(3,5-dimethyl-1-adamantyl)ethyl]cyclohexanecarboxamide
SMILESCC12CC3CC(C)(C1)CC(CCNC(=O)C1CCCCC1)(C3)C2
InChIInChI=1S/C21H35NO/c1-19-10-16-11-20(2,13-19)15-21(12-16,14-19)8-9-22-18(23)17-6-4-3-5-7-17/h16-17H,3-15H2,1-2H3,(H,22,23)
InChIKeyOFERKBFYZYWCHQ-UHFFFAOYSA-N
XLogP5.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1-adamantyl)ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-(3,5-dimethyl-1-adamantyl)ethyl]cyclohexanecarboxamide (CID 3363572) is N-[2-(3,5-dimethyl-1-adamantyl)ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1-adamantyl)ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-(3,5-dimethyl-1-adamantyl)ethyl]cyclohexanecarboxamide is CC12CC3CC(C)(C1)CC(CCNC(=O)C1CCCCC1)(C3)C2.
What is the InChIKey of N-[2-(3,5-dimethyl-1-adamantyl)ethyl]cyclohexanecarboxamide?
The InChIKey is OFERKBFYZYWCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO/c1-19-10-16-11-20(2,13-19)15-21(12-16,14-19)8-9-22-18(23)17-6-4-3-5-7-17/h16-17H,3-15H2,1-2H3,(H,22,23).
What are the key properties of N-[2-(3,5-dimethyl-1-adamantyl)ethyl]cyclohexanecarboxamide?
N-[2-(3,5-dimethyl-1-adamantyl)ethyl]cyclohexanecarboxamide has a molecular weight of 317.52 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1-adamantyl)ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 3363572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).