N-(4-morpholin-4-ylbut-2-ynyl)adamantane-1-carboxamide

C19H28N2O2 — CID 71792686

IUPACN-(4-morpholin-4-ylbut-2-ynyl)adamantane-1-carboxamide
SMILESO=C(NCC#CCN1CCOCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H28N2O2/c22-18(20-3-1-2-4-21-5-7-23-8-6-21)19-12-15-9-16(13-19)11-17(10-15)14-19/h15-17H,3-14H2,(H,20,22)
InChIKeyYLUAHBYBBMATMM-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.65
Rot. Bonds3

About N-(4-morpholin-4-ylbut-2-ynyl)adamantane-1-carboxamide

N-(4-morpholin-4-ylbut-2-ynyl)adamantane-1-carboxamide (PubChem CID 71792686) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is N-(4-morpholin-4-ylbut-2-ynyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(4-morpholin-4-ylbut-2-ynyl)adamantane-1-carboxamide
PubChem CID71792686
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC NameN-(4-morpholin-4-ylbut-2-ynyl)adamantane-1-carboxamide
SMILESO=C(NCC#CCN1CCOCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H28N2O2/c22-18(20-3-1-2-4-21-5-7-23-8-6-21)19-12-15-9-16(13-19)11-17(10-15)14-19/h15-17H,3-14H2,(H,20,22)
InChIKeyYLUAHBYBBMATMM-UHFFFAOYSA-N
XLogP1.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-morpholin-4-ylbut-2-ynyl)adamantane-1-carboxamide?
The IUPAC name of N-(4-morpholin-4-ylbut-2-ynyl)adamantane-1-carboxamide (CID 71792686) is N-(4-morpholin-4-ylbut-2-ynyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(4-morpholin-4-ylbut-2-ynyl)adamantane-1-carboxamide?
The canonical SMILES for N-(4-morpholin-4-ylbut-2-ynyl)adamantane-1-carboxamide is O=C(NCC#CCN1CCOCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(4-morpholin-4-ylbut-2-ynyl)adamantane-1-carboxamide?
The InChIKey is YLUAHBYBBMATMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c22-18(20-3-1-2-4-21-5-7-23-8-6-21)19-12-15-9-16(13-19)11-17(10-15)14-19/h15-17H,3-14H2,(H,20,22).
What are the key properties of N-(4-morpholin-4-ylbut-2-ynyl)adamantane-1-carboxamide?
N-(4-morpholin-4-ylbut-2-ynyl)adamantane-1-carboxamide has a molecular weight of 316.45 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylbut-2-ynyl)adamantane-1-carboxamide is sourced from PubChem (CID 71792686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).