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

C23H35NO — CID 171577279

IUPACN-(3,5-dimethyl-1-adamantyl)adamantane-1-carboxamide
SMILESCC12CC3CC(C)(C1)CC(NC(=O)C14CC5CC(CC(C5)C1)C4)(C3)C2
InChIInChI=1S/C23H35NO/c1-20-6-18-7-21(2,12-20)14-23(11-18,13-20)24-19(25)22-8-15-3-16(9-22)5-17(4-15)10-22/h15-18H,3-14H2,1-2H3,(H,24,25)
InChIKeySVKXJDMWWJOJCM-UHFFFAOYSA-N
MW341.54 g/mol
LogP5.07
Rot. Bonds2

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

N-(3,5-dimethyl-1-adamantyl)adamantane-1-carboxamide (PubChem CID 171577279) has the molecular formula C23H35NO and a molecular weight of 341.54 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-adamantyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1-adamantyl)adamantane-1-carboxamide
PubChem CID171577279
Molecular FormulaC23H35NO
Molecular Weight341.54 g/mol
Exact Mass341.27
IUPAC NameN-(3,5-dimethyl-1-adamantyl)adamantane-1-carboxamide
SMILESCC12CC3CC(C)(C1)CC(NC(=O)C14CC5CC(CC(C5)C1)C4)(C3)C2
InChIInChI=1S/C23H35NO/c1-20-6-18-7-21(2,12-20)14-23(11-18,13-20)24-19(25)22-8-15-3-16(9-22)5-17(4-15)10-22/h15-18H,3-14H2,1-2H3,(H,24,25)
InChIKeySVKXJDMWWJOJCM-UHFFFAOYSA-N
XLogP5.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
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-(3,5-dimethyl-1-adamantyl)adamantane-1-carboxamide?
The IUPAC name of N-(3,5-dimethyl-1-adamantyl)adamantane-1-carboxamide (CID 171577279) is N-(3,5-dimethyl-1-adamantyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(3,5-dimethyl-1-adamantyl)adamantane-1-carboxamide?
The canonical SMILES for N-(3,5-dimethyl-1-adamantyl)adamantane-1-carboxamide is CC12CC3CC(C)(C1)CC(NC(=O)C14CC5CC(CC(C5)C1)C4)(C3)C2.
What is the InChIKey of N-(3,5-dimethyl-1-adamantyl)adamantane-1-carboxamide?
The InChIKey is SVKXJDMWWJOJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO/c1-20-6-18-7-21(2,12-20)14-23(11-18,13-20)24-19(25)22-8-15-3-16(9-22)5-17(4-15)10-22/h15-18H,3-14H2,1-2H3,(H,24,25).
What are the key properties of N-(3,5-dimethyl-1-adamantyl)adamantane-1-carboxamide?
N-(3,5-dimethyl-1-adamantyl)adamantane-1-carboxamide has a molecular weight of 341.54 g/mol, XLogP of 5.07, 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)adamantane-1-carboxamide is sourced from PubChem (CID 171577279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).