N-(3,5-dimethyl-1-adamantyl)-3-methyladamantane-1-carboxamide

C24H37NO — CID 171577249

IUPACN-(3,5-dimethyl-1-adamantyl)-3-methyladamantane-1-carboxamide
SMILESCC12CC3CC(C)(C1)CC(NC(=O)C14CC5CC(CC(C)(C5)C1)C4)(C3)C2
InChIInChI=1S/C24H37NO/c1-20-5-16-4-17(6-20)10-23(9-16,13-20)19(26)25-24-11-18-7-21(2,14-24)12-22(3,8-18)15-24/h16-18H,4-15H2,1-3H3,(H,25,26)
InChIKeyXLPFAWCYYJDSFY-UHFFFAOYSA-N
MW355.57 g/mol
LogP5.46
Rot. Bonds2

About N-(3,5-dimethyl-1-adamantyl)-3-methyladamantane-1-carboxamide

N-(3,5-dimethyl-1-adamantyl)-3-methyladamantane-1-carboxamide (PubChem CID 171577249) has the molecular formula C24H37NO and a molecular weight of 355.57 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-adamantyl)-3-methyladamantane-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1-adamantyl)-3-methyladamantane-1-carboxamide
PubChem CID171577249
Molecular FormulaC24H37NO
Molecular Weight355.57 g/mol
Exact Mass355.29
IUPAC NameN-(3,5-dimethyl-1-adamantyl)-3-methyladamantane-1-carboxamide
SMILESCC12CC3CC(C)(C1)CC(NC(=O)C14CC5CC(CC(C)(C5)C1)C4)(C3)C2
InChIInChI=1S/C24H37NO/c1-20-5-16-4-17(6-20)10-23(9-16,13-20)19(26)25-24-11-18-7-21(2,14-24)12-22(3,8-18)15-24/h16-18H,4-15H2,1-3H3,(H,25,26)
InChIKeyXLPFAWCYYJDSFY-UHFFFAOYSA-N
XLogP5.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.57
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1-adamantyl)-3-methyladamantane-1-carboxamide?
The IUPAC name of N-(3,5-dimethyl-1-adamantyl)-3-methyladamantane-1-carboxamide (CID 171577249) is N-(3,5-dimethyl-1-adamantyl)-3-methyladamantane-1-carboxamide.
What is the SMILES notation for N-(3,5-dimethyl-1-adamantyl)-3-methyladamantane-1-carboxamide?
The canonical SMILES for N-(3,5-dimethyl-1-adamantyl)-3-methyladamantane-1-carboxamide is CC12CC3CC(C)(C1)CC(NC(=O)C14CC5CC(CC(C)(C5)C1)C4)(C3)C2.
What is the InChIKey of N-(3,5-dimethyl-1-adamantyl)-3-methyladamantane-1-carboxamide?
The InChIKey is XLPFAWCYYJDSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO/c1-20-5-16-4-17(6-20)10-23(9-16,13-20)19(26)25-24-11-18-7-21(2,14-24)12-22(3,8-18)15-24/h16-18H,4-15H2,1-3H3,(H,25,26).
What are the key properties of N-(3,5-dimethyl-1-adamantyl)-3-methyladamantane-1-carboxamide?
N-(3,5-dimethyl-1-adamantyl)-3-methyladamantane-1-carboxamide has a molecular weight of 355.57 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1-adamantyl)-3-methyladamantane-1-carboxamide is sourced from PubChem (CID 171577249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).