N-[4-(diethylamino)but-2-ynyl]adamantane-1-carboxamide

C19H30N2O — CID 71792449

IUPACN-[4-(diethylamino)but-2-ynyl]adamantane-1-carboxamide
SMILESCCN(CC)CC#CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H30N2O/c1-3-21(4-2)8-6-5-7-20-18(22)19-12-15-9-16(13-19)11-17(10-15)14-19/h15-17H,3-4,7-14H2,1-2H3,(H,20,22)
InChIKeyCJSJODOXVXUUGH-UHFFFAOYSA-N
MW302.46 g/mol
LogP2.66
Rot. Bonds5

About N-[4-(diethylamino)but-2-ynyl]adamantane-1-carboxamide

N-[4-(diethylamino)but-2-ynyl]adamantane-1-carboxamide (PubChem CID 71792449) has the molecular formula C19H30N2O and a molecular weight of 302.46 g/mol. Its IUPAC name is N-[4-(diethylamino)but-2-ynyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)but-2-ynyl]adamantane-1-carboxamide
PubChem CID71792449
Molecular FormulaC19H30N2O
Molecular Weight302.46 g/mol
Exact Mass302.24
IUPAC NameN-[4-(diethylamino)but-2-ynyl]adamantane-1-carboxamide
SMILESCCN(CC)CC#CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H30N2O/c1-3-21(4-2)8-6-5-7-20-18(22)19-12-15-9-16(13-19)11-17(10-15)14-19/h15-17H,3-4,7-14H2,1-2H3,(H,20,22)
InChIKeyCJSJODOXVXUUGH-UHFFFAOYSA-N
XLogP2.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(diethylamino)but-2-ynyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-(diethylamino)but-2-ynyl]adamantane-1-carboxamide (CID 71792449) is N-[4-(diethylamino)but-2-ynyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)but-2-ynyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-(diethylamino)but-2-ynyl]adamantane-1-carboxamide is CCN(CC)CC#CCNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[4-(diethylamino)but-2-ynyl]adamantane-1-carboxamide?
The InChIKey is CJSJODOXVXUUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O/c1-3-21(4-2)8-6-5-7-20-18(22)19-12-15-9-16(13-19)11-17(10-15)14-19/h15-17H,3-4,7-14H2,1-2H3,(H,20,22).
What are the key properties of N-[4-(diethylamino)but-2-ynyl]adamantane-1-carboxamide?
N-[4-(diethylamino)but-2-ynyl]adamantane-1-carboxamide has a molecular weight of 302.46 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)but-2-ynyl]adamantane-1-carboxamide is sourced from PubChem (CID 71792449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).