1-(diethylamino)-6-(3-methoxyphenyl)hexan-3-one;nitroxyl

C17H28N2O3 — CID 86733483

IUPAC1-(diethylamino)-6-(3-methoxyphenyl)hexan-3-one;nitroxyl
SMILESCCN(CC)CCC(=O)CCCc1cccc(OC)c1.N=O
InChIInChI=1S/C17H27NO2.HNO/c1-4-18(5-2)13-12-16(19)10-6-8-15-9-7-11-17(14-15)20-3;1-2/h7,9,11,14H,4-6,8,10,12-13H2,1-3H3;1H
InChIKeyDGBRBNFNPPWSLH-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.65
Rot. Bonds10

About 1-(diethylamino)-6-(3-methoxyphenyl)hexan-3-one;nitroxyl

1-(diethylamino)-6-(3-methoxyphenyl)hexan-3-one;nitroxyl (PubChem CID 86733483) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-(diethylamino)-6-(3-methoxyphenyl)hexan-3-one;nitroxyl.

Molecular Properties

Compound Name1-(diethylamino)-6-(3-methoxyphenyl)hexan-3-one;nitroxyl
PubChem CID86733483
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-(diethylamino)-6-(3-methoxyphenyl)hexan-3-one;nitroxyl
SMILESCCN(CC)CCC(=O)CCCc1cccc(OC)c1.N=O
InChIInChI=1S/C17H27NO2.HNO/c1-4-18(5-2)13-12-16(19)10-6-8-15-9-7-11-17(14-15)20-3;1-2/h7,9,11,14H,4-6,8,10,12-13H2,1-3H3;1H
InChIKeyDGBRBNFNPPWSLH-UHFFFAOYSA-N
XLogP3.65
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)-6-(3-methoxyphenyl)hexan-3-one;nitroxyl?
The IUPAC name of 1-(diethylamino)-6-(3-methoxyphenyl)hexan-3-one;nitroxyl (CID 86733483) is 1-(diethylamino)-6-(3-methoxyphenyl)hexan-3-one;nitroxyl.
What is the SMILES notation for 1-(diethylamino)-6-(3-methoxyphenyl)hexan-3-one;nitroxyl?
The canonical SMILES for 1-(diethylamino)-6-(3-methoxyphenyl)hexan-3-one;nitroxyl is CCN(CC)CCC(=O)CCCc1cccc(OC)c1.N=O.
What is the InChIKey of 1-(diethylamino)-6-(3-methoxyphenyl)hexan-3-one;nitroxyl?
The InChIKey is DGBRBNFNPPWSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2.HNO/c1-4-18(5-2)13-12-16(19)10-6-8-15-9-7-11-17(14-15)20-3;1-2/h7,9,11,14H,4-6,8,10,12-13H2,1-3H3;1H.
What are the key properties of 1-(diethylamino)-6-(3-methoxyphenyl)hexan-3-one;nitroxyl?
1-(diethylamino)-6-(3-methoxyphenyl)hexan-3-one;nitroxyl has a molecular weight of 308.42 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)-6-(3-methoxyphenyl)hexan-3-one;nitroxyl is sourced from PubChem (CID 86733483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).