8-azabicyclo[3.2.1]oct-2-en-8-yl-(4-butoxyphenyl)methanone

C18H23NO2 — CID 90627142

IUPAC8-azabicyclo[3.2.1]oct-2-en-8-yl-(4-butoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)N2C3C=CCC2CC3)cc1
InChIInChI=1S/C18H23NO2/c1-2-3-13-21-17-11-7-14(8-12-17)18(20)19-15-5-4-6-16(19)10-9-15/h4-5,7-8,11-12,15-16H,2-3,6,9-10,13H2,1H3
InChIKeyOVBKTJLRYBSSQA-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.80
Rot. Bonds5

About 8-azabicyclo[3.2.1]oct-2-en-8-yl-(4-butoxyphenyl)methanone

8-azabicyclo[3.2.1]oct-2-en-8-yl-(4-butoxyphenyl)methanone (PubChem CID 90627142) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 8-azabicyclo[3.2.1]oct-2-en-8-yl-(4-butoxyphenyl)methanone.

Molecular Properties

Compound Name8-azabicyclo[3.2.1]oct-2-en-8-yl-(4-butoxyphenyl)methanone
PubChem CID90627142
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name8-azabicyclo[3.2.1]oct-2-en-8-yl-(4-butoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)N2C3C=CCC2CC3)cc1
InChIInChI=1S/C18H23NO2/c1-2-3-13-21-17-11-7-14(8-12-17)18(20)19-15-5-4-6-16(19)10-9-15/h4-5,7-8,11-12,15-16H,2-3,6,9-10,13H2,1H3
InChIKeyOVBKTJLRYBSSQA-UHFFFAOYSA-N
XLogP3.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 99883619
(4-butoxyphenyl)-(2,6-dimethylpiperazin-1-yl)methanone
CID 63910772
8-azabicyclo[3.2.1]oct-2-en-8-yl(thiophen-3-yl)methanone
CID 72720082
(3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone
CID 80677906
(4-aminopiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 92922661
[4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110809316
ethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate
CID 56622228
3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728488
ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate
CID 17230839
(4-butoxyphenyl)-(1,2-oxazolidin-2-yl)methanone
CID 113375601
[(3R)-3-aminopyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119412519
(4-butoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543778

Frequently Asked Questions

What is the IUPAC name of 8-azabicyclo[3.2.1]oct-2-en-8-yl-(4-butoxyphenyl)methanone?
The IUPAC name of 8-azabicyclo[3.2.1]oct-2-en-8-yl-(4-butoxyphenyl)methanone (CID 90627142) is 8-azabicyclo[3.2.1]oct-2-en-8-yl-(4-butoxyphenyl)methanone.
What is the SMILES notation for 8-azabicyclo[3.2.1]oct-2-en-8-yl-(4-butoxyphenyl)methanone?
The canonical SMILES for 8-azabicyclo[3.2.1]oct-2-en-8-yl-(4-butoxyphenyl)methanone is CCCCOc1ccc(C(=O)N2C3C=CCC2CC3)cc1.
What is the InChIKey of 8-azabicyclo[3.2.1]oct-2-en-8-yl-(4-butoxyphenyl)methanone?
The InChIKey is OVBKTJLRYBSSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-2-3-13-21-17-11-7-14(8-12-17)18(20)19-15-5-4-6-16(19)10-9-15/h4-5,7-8,11-12,15-16H,2-3,6,9-10,13H2,1H3.
What are the key properties of 8-azabicyclo[3.2.1]oct-2-en-8-yl-(4-butoxyphenyl)methanone?
8-azabicyclo[3.2.1]oct-2-en-8-yl-(4-butoxyphenyl)methanone has a molecular weight of 285.39 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azabicyclo[3.2.1]oct-2-en-8-yl-(4-butoxyphenyl)methanone is sourced from PubChem (CID 90627142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).