N-(3,7-dimethyloctyl)adamantane-1-carboxamide

C21H37NO — CID 162672826

IUPACN-(3,7-dimethyloctyl)adamantane-1-carboxamide
SMILESCC(C)CCCC(C)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H37NO/c1-15(2)5-4-6-16(3)7-8-22-20(23)21-12-17-9-18(13-21)11-19(10-17)14-21/h15-19H,4-14H2,1-3H3,(H,22,23)
InChIKeySASOKFBTYKIBHV-UHFFFAOYSA-N
MW319.53 g/mol
LogP5.17
Rot. Bonds8

About N-(3,7-dimethyloctyl)adamantane-1-carboxamide

N-(3,7-dimethyloctyl)adamantane-1-carboxamide (PubChem CID 162672826) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is N-(3,7-dimethyloctyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(3,7-dimethyloctyl)adamantane-1-carboxamide
PubChem CID162672826
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC NameN-(3,7-dimethyloctyl)adamantane-1-carboxamide
SMILESCC(C)CCCC(C)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H37NO/c1-15(2)5-4-6-16(3)7-8-22-20(23)21-12-17-9-18(13-21)11-19(10-17)14-21/h15-19H,4-14H2,1-3H3,(H,22,23)
InChIKeySASOKFBTYKIBHV-UHFFFAOYSA-N
XLogP5.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.53
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(3,7-dimethyloctyl)adamantane-1-carboxamide?
The IUPAC name of N-(3,7-dimethyloctyl)adamantane-1-carboxamide (CID 162672826) is N-(3,7-dimethyloctyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(3,7-dimethyloctyl)adamantane-1-carboxamide?
The canonical SMILES for N-(3,7-dimethyloctyl)adamantane-1-carboxamide is CC(C)CCCC(C)CCNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(3,7-dimethyloctyl)adamantane-1-carboxamide?
The InChIKey is SASOKFBTYKIBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO/c1-15(2)5-4-6-16(3)7-8-22-20(23)21-12-17-9-18(13-21)11-19(10-17)14-21/h15-19H,4-14H2,1-3H3,(H,22,23).
What are the key properties of N-(3,7-dimethyloctyl)adamantane-1-carboxamide?
N-(3,7-dimethyloctyl)adamantane-1-carboxamide has a molecular weight of 319.53 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,7-dimethyloctyl)adamantane-1-carboxamide is sourced from PubChem (CID 162672826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).