N-(2-methylbut-3-yn-2-yl)adamantane-2-carboxamide

C16H23NO — CID 78962991

IUPACN-(2-methylbut-3-yn-2-yl)adamantane-2-carboxamide
SMILESC#CC(C)(C)NC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H23NO/c1-4-16(2,3)17-15(18)14-12-6-10-5-11(8-12)9-13(14)7-10/h1,10-14H,5-9H2,2-3H3,(H,17,18)
InChIKeyMKZCEZZRUXCBNM-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.59
Rot. Bonds2

About N-(2-methylbut-3-yn-2-yl)adamantane-2-carboxamide

N-(2-methylbut-3-yn-2-yl)adamantane-2-carboxamide (PubChem CID 78962991) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is N-(2-methylbut-3-yn-2-yl)adamantane-2-carboxamide.

Molecular Properties

Compound NameN-(2-methylbut-3-yn-2-yl)adamantane-2-carboxamide
PubChem CID78962991
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC NameN-(2-methylbut-3-yn-2-yl)adamantane-2-carboxamide
SMILESC#CC(C)(C)NC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H23NO/c1-4-16(2,3)17-15(18)14-12-6-10-5-11(8-12)9-13(14)7-10/h1,10-14H,5-9H2,2-3H3,(H,17,18)
InChIKeyMKZCEZZRUXCBNM-UHFFFAOYSA-N
XLogP2.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylbut-3-yn-2-yl)adamantane-2-carboxamide?
The IUPAC name of N-(2-methylbut-3-yn-2-yl)adamantane-2-carboxamide (CID 78962991) is N-(2-methylbut-3-yn-2-yl)adamantane-2-carboxamide.
What is the SMILES notation for N-(2-methylbut-3-yn-2-yl)adamantane-2-carboxamide?
The canonical SMILES for N-(2-methylbut-3-yn-2-yl)adamantane-2-carboxamide is C#CC(C)(C)NC(=O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-methylbut-3-yn-2-yl)adamantane-2-carboxamide?
The InChIKey is MKZCEZZRUXCBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-4-16(2,3)17-15(18)14-12-6-10-5-11(8-12)9-13(14)7-10/h1,10-14H,5-9H2,2-3H3,(H,17,18).
What are the key properties of N-(2-methylbut-3-yn-2-yl)adamantane-2-carboxamide?
N-(2-methylbut-3-yn-2-yl)adamantane-2-carboxamide has a molecular weight of 245.37 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbut-3-yn-2-yl)adamantane-2-carboxamide is sourced from PubChem (CID 78962991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).