2-amino-1-(2,2-dibenzylcyclooct-3-yn-1-yl)ethanone

C24H27NO — CID 175761730

IUPAC2-amino-1-(2,2-dibenzylcyclooct-3-yn-1-yl)ethanone
SMILESNCC(=O)C1CCCCC#CC1(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H27NO/c25-19-23(26)22-15-9-1-2-10-16-24(22,17-20-11-5-3-6-12-20)18-21-13-7-4-8-14-21/h3-8,11-14,22H,1-2,9,15,17-19,25H2
InChIKeyQTBYJSIYSJZOIA-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.18
Rot. Bonds6

About 2-amino-1-(2,2-dibenzylcyclooct-3-yn-1-yl)ethanone

2-amino-1-(2,2-dibenzylcyclooct-3-yn-1-yl)ethanone (PubChem CID 175761730) has the molecular formula C24H27NO and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-amino-1-(2,2-dibenzylcyclooct-3-yn-1-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(2,2-dibenzylcyclooct-3-yn-1-yl)ethanone
PubChem CID175761730
Molecular FormulaC24H27NO
Molecular Weight345.49 g/mol
Exact Mass345.21
IUPAC Name2-amino-1-(2,2-dibenzylcyclooct-3-yn-1-yl)ethanone
SMILESNCC(=O)C1CCCCC#CC1(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H27NO/c25-19-23(26)22-15-9-1-2-10-16-24(22,17-20-11-5-3-6-12-20)18-21-13-7-4-8-14-21/h3-8,11-14,22H,1-2,9,15,17-19,25H2
InChIKeyQTBYJSIYSJZOIA-UHFFFAOYSA-N
XLogP4.18
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;3,3-dibenzylcyclooctyne
CID 130455320
benzyl 4-(2-aminoacetyl)azepane-1-carboxylate
CID 115006849
2-amino-2-benzylpiperidine-1-carboxylic acid
CID 151407806
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
(2-benzyl-2-hydroxycyclohexyl)-(4-methylpiperidin-1-yl)methanone
CID 145487653
2-benzyl-N-[2-[(2-benzyl-2-hydroxycyclohexanecarbonyl)-methylamino]ethyl]-2-hydroxy-N-methylcyclohexane-1-carboxamide
CID 145487640
1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid
CID 170988150
1-benzyl-3,5-dioxocyclohexane-1-carboxamide
CID 70452873
2-[(4R)-4-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-cyclohexylacetamide
CID 40617195
bis(1-benzyl-2-chlorocyclohexyl)methanone
CID 141003694
ethyl 2-phenylmethoxyazepane-1-carboxylate
CID 141418493
(2S,3R)-3-cyclohexyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 58051374

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2,2-dibenzylcyclooct-3-yn-1-yl)ethanone?
The IUPAC name of 2-amino-1-(2,2-dibenzylcyclooct-3-yn-1-yl)ethanone (CID 175761730) is 2-amino-1-(2,2-dibenzylcyclooct-3-yn-1-yl)ethanone.
What is the SMILES notation for 2-amino-1-(2,2-dibenzylcyclooct-3-yn-1-yl)ethanone?
The canonical SMILES for 2-amino-1-(2,2-dibenzylcyclooct-3-yn-1-yl)ethanone is NCC(=O)C1CCCCC#CC1(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-amino-1-(2,2-dibenzylcyclooct-3-yn-1-yl)ethanone?
The InChIKey is QTBYJSIYSJZOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO/c25-19-23(26)22-15-9-1-2-10-16-24(22,17-20-11-5-3-6-12-20)18-21-13-7-4-8-14-21/h3-8,11-14,22H,1-2,9,15,17-19,25H2.
What are the key properties of 2-amino-1-(2,2-dibenzylcyclooct-3-yn-1-yl)ethanone?
2-amino-1-(2,2-dibenzylcyclooct-3-yn-1-yl)ethanone has a molecular weight of 345.49 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2,2-dibenzylcyclooct-3-yn-1-yl)ethanone is sourced from PubChem (CID 175761730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).