N-(3,7-dimethyloctyl)adamantane-2-carboxamide

C21H37NO — CID 162661126

IUPACN-(3,7-dimethyloctyl)adamantane-2-carboxamide
SMILESCC(C)CCCC(C)CCNC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H37NO/c1-14(2)5-4-6-15(3)7-8-22-21(23)20-18-10-16-9-17(12-18)13-19(20)11-16/h14-20H,4-13H2,1-3H3,(H,22,23)
InChIKeyCMQVYFVCOKAHBS-UHFFFAOYSA-N
MW319.53 g/mol
LogP5.03
Rot. Bonds8

About N-(3,7-dimethyloctyl)adamantane-2-carboxamide

N-(3,7-dimethyloctyl)adamantane-2-carboxamide (PubChem CID 162661126) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is N-(3,7-dimethyloctyl)adamantane-2-carboxamide.

Molecular Properties

Compound NameN-(3,7-dimethyloctyl)adamantane-2-carboxamide
PubChem CID162661126
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC NameN-(3,7-dimethyloctyl)adamantane-2-carboxamide
SMILESCC(C)CCCC(C)CCNC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H37NO/c1-14(2)5-4-6-15(3)7-8-22-21(23)20-18-10-16-9-17(12-18)13-19(20)11-16/h14-20H,4-13H2,1-3H3,(H,22,23)
InChIKeyCMQVYFVCOKAHBS-UHFFFAOYSA-N
XLogP5.03
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 ≤ 55.03
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-2-carboxamide?
The IUPAC name of N-(3,7-dimethyloctyl)adamantane-2-carboxamide (CID 162661126) is N-(3,7-dimethyloctyl)adamantane-2-carboxamide.
What is the SMILES notation for N-(3,7-dimethyloctyl)adamantane-2-carboxamide?
The canonical SMILES for N-(3,7-dimethyloctyl)adamantane-2-carboxamide is CC(C)CCCC(C)CCNC(=O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(3,7-dimethyloctyl)adamantane-2-carboxamide?
The InChIKey is CMQVYFVCOKAHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO/c1-14(2)5-4-6-15(3)7-8-22-21(23)20-18-10-16-9-17(12-18)13-19(20)11-16/h14-20H,4-13H2,1-3H3,(H,22,23).
What are the key properties of N-(3,7-dimethyloctyl)adamantane-2-carboxamide?
N-(3,7-dimethyloctyl)adamantane-2-carboxamide has a molecular weight of 319.53 g/mol, XLogP of 5.03, 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-2-carboxamide is sourced from PubChem (CID 162661126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).