(Z)-6-aminooxy-4,7,7-trimethyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]oct-5-en-2-one;ethane

C28H50N2O3 — CID 143053262

IUPAC(Z)-6-aminooxy-4,7,7-trimethyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]oct-5-en-2-one;ethane
SMILESCC.CC.CC(/C=C(\ON)C(C)(C)C)CC(=O)Cc1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C24H38N2O3.2C2H6/c1-19(17-23(29-25)24(2,3)4)16-21(27)18-20-8-10-22(11-9-20)28-15-14-26-12-6-5-7-13-26;2*1-2/h8-11,17,19H,5-7,12-16,18,25H2,1-4H3;2*1-2H3/b23-17-;;
InChIKeyKOKSIJZQRZWMBI-PKJXIURQSA-N
MW462.72 g/mol
LogP6.56
Rot. Bonds10

About (Z)-6-aminooxy-4,7,7-trimethyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]oct-5-en-2-one;ethane

(Z)-6-aminooxy-4,7,7-trimethyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]oct-5-en-2-one;ethane (PubChem CID 143053262) has the molecular formula C28H50N2O3 and a molecular weight of 462.72 g/mol. Its IUPAC name is (Z)-6-aminooxy-4,7,7-trimethyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]oct-5-en-2-one;ethane.

Molecular Properties

Compound Name(Z)-6-aminooxy-4,7,7-trimethyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]oct-5-en-2-one;ethane
PubChem CID143053262
Molecular FormulaC28H50N2O3
Molecular Weight462.72 g/mol
Exact Mass462.38
IUPAC Name(Z)-6-aminooxy-4,7,7-trimethyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]oct-5-en-2-one;ethane
SMILESCC.CC.CC(/C=C(\ON)C(C)(C)C)CC(=O)Cc1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C24H38N2O3.2C2H6/c1-19(17-23(29-25)24(2,3)4)16-21(27)18-20-8-10-22(11-9-20)28-15-14-26-12-6-5-7-13-26;2*1-2/h8-11,17,19H,5-7,12-16,18,25H2,1-4H3;2*1-2H3/b23-17-;;
InChIKeyKOKSIJZQRZWMBI-PKJXIURQSA-N
XLogP6.56
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-6-aminooxy-4,7,7-trimethyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]oct-5-en-2-one;ethane with MolForge

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Related Compounds

1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one
CID 70526687
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
2-[4-(3-piperidin-1-ylpropoxy)phenyl]acetamide
CID 68784634
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198
1-[2-(4-butan-2-ylphenoxy)ethyl]piperidine;oxalic acid
CID 2923057
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
[4-[2-(azepan-1-yl)ethoxy]phenyl]methanol;hydrochloride
CID 78358370
[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
CID 10751471
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(4-methoxyphenyl)-2-methylprop-1-enyl]phenol
CID 155813769
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
2-piperidin-1-ylethyl 4-(2-methylpropoxy)benzoate
CID 3518904

Frequently Asked Questions

What is the IUPAC name of (Z)-6-aminooxy-4,7,7-trimethyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]oct-5-en-2-one;ethane?
The IUPAC name of (Z)-6-aminooxy-4,7,7-trimethyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]oct-5-en-2-one;ethane (CID 143053262) is (Z)-6-aminooxy-4,7,7-trimethyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]oct-5-en-2-one;ethane.
What is the SMILES notation for (Z)-6-aminooxy-4,7,7-trimethyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]oct-5-en-2-one;ethane?
The canonical SMILES for (Z)-6-aminooxy-4,7,7-trimethyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]oct-5-en-2-one;ethane is CC.CC.CC(/C=C(\ON)C(C)(C)C)CC(=O)Cc1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of (Z)-6-aminooxy-4,7,7-trimethyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]oct-5-en-2-one;ethane?
The InChIKey is KOKSIJZQRZWMBI-PKJXIURQSA-N. The full InChI is InChI=1S/C24H38N2O3.2C2H6/c1-19(17-23(29-25)24(2,3)4)16-21(27)18-20-8-10-22(11-9-20)28-15-14-26-12-6-5-7-13-26;2*1-2/h8-11,17,19H,5-7,12-16,18,25H2,1-4H3;2*1-2H3/b23-17-;;.
What are the key properties of (Z)-6-aminooxy-4,7,7-trimethyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]oct-5-en-2-one;ethane?
(Z)-6-aminooxy-4,7,7-trimethyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]oct-5-en-2-one;ethane has a molecular weight of 462.72 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-aminooxy-4,7,7-trimethyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]oct-5-en-2-one;ethane is sourced from PubChem (CID 143053262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).