3,5-dimethyl-N-(1-phenylethyl)adamantane-1-carboxamide

C21H29NO — CID 112759840

IUPAC3,5-dimethyl-N-(1-phenylethyl)adamantane-1-carboxamide
SMILESCC(NC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2)c1ccccc1
InChIInChI=1S/C21H29NO/c1-15(17-7-5-4-6-8-17)22-18(23)21-11-16-9-19(2,13-21)12-20(3,10-16)14-21/h4-8,15-16H,9-14H2,1-3H3,(H,22,23)
InChIKeyLIJBVSPWQMIUAT-UHFFFAOYSA-N
MW311.47 g/mol
LogP4.86
Rot. Bonds3

About 3,5-dimethyl-N-(1-phenylethyl)adamantane-1-carboxamide

3,5-dimethyl-N-(1-phenylethyl)adamantane-1-carboxamide (PubChem CID 112759840) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 3,5-dimethyl-N-(1-phenylethyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-(1-phenylethyl)adamantane-1-carboxamide
PubChem CID112759840
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name3,5-dimethyl-N-(1-phenylethyl)adamantane-1-carboxamide
SMILESCC(NC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2)c1ccccc1
InChIInChI=1S/C21H29NO/c1-15(17-7-5-4-6-8-17)22-18(23)21-11-16-9-19(2,13-21)12-20(3,10-16)14-21/h4-8,15-16H,9-14H2,1-3H3,(H,22,23)
InChIKeyLIJBVSPWQMIUAT-UHFFFAOYSA-N
XLogP4.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-(1-phenylethyl)adamantane-1-carboxamide?
The IUPAC name of 3,5-dimethyl-N-(1-phenylethyl)adamantane-1-carboxamide (CID 112759840) is 3,5-dimethyl-N-(1-phenylethyl)adamantane-1-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-(1-phenylethyl)adamantane-1-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-(1-phenylethyl)adamantane-1-carboxamide is CC(NC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2)c1ccccc1.
What is the InChIKey of 3,5-dimethyl-N-(1-phenylethyl)adamantane-1-carboxamide?
The InChIKey is LIJBVSPWQMIUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-15(17-7-5-4-6-8-17)22-18(23)21-11-16-9-19(2,13-21)12-20(3,10-16)14-21/h4-8,15-16H,9-14H2,1-3H3,(H,22,23).
What are the key properties of 3,5-dimethyl-N-(1-phenylethyl)adamantane-1-carboxamide?
3,5-dimethyl-N-(1-phenylethyl)adamantane-1-carboxamide has a molecular weight of 311.47 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-(1-phenylethyl)adamantane-1-carboxamide is sourced from PubChem (CID 112759840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).