1-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-(2-hydroxyethylamino)-2-methylpropan-1-one

C18H25NO2 — CID 123985518

IUPAC1-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-(2-hydroxyethylamino)-2-methylpropan-1-one
SMILESCC(C)(NCCO)C(=O)C1=CC=C(C2=CC=CCC2)CC1
InChIInChI=1S/C18H25NO2/c1-18(2,19-12-13-20)17(21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-4,6,8,10,19-20H,5,7,9,11-13H2,1-2H3
InChIKeyZEBGUGZPTUHFDK-UHFFFAOYSA-N
MW287.40 g/mol
LogP2.84
Rot. Bonds6

About 1-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-(2-hydroxyethylamino)-2-methylpropan-1-one

1-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-(2-hydroxyethylamino)-2-methylpropan-1-one (PubChem CID 123985518) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-(2-hydroxyethylamino)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-(2-hydroxyethylamino)-2-methylpropan-1-one
PubChem CID123985518
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name1-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-(2-hydroxyethylamino)-2-methylpropan-1-one
SMILESCC(C)(NCCO)C(=O)C1=CC=C(C2=CC=CCC2)CC1
InChIInChI=1S/C18H25NO2/c1-18(2,19-12-13-20)17(21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-4,6,8,10,19-20H,5,7,9,11-13H2,1-2H3
InChIKeyZEBGUGZPTUHFDK-UHFFFAOYSA-N
XLogP2.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

19-(2-Hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione
CID 91342217
6-(2-Hydroxyethylamino)-3-[18-[4-(2-hydroxyethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 153399580
(9Z,28Z)-19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione
CID 87700952

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-(2-hydroxyethylamino)-2-methylpropan-1-one?
The IUPAC name of 1-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-(2-hydroxyethylamino)-2-methylpropan-1-one (CID 123985518) is 1-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-(2-hydroxyethylamino)-2-methylpropan-1-one.
What is the SMILES notation for 1-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-(2-hydroxyethylamino)-2-methylpropan-1-one?
The canonical SMILES for 1-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-(2-hydroxyethylamino)-2-methylpropan-1-one is CC(C)(NCCO)C(=O)C1=CC=C(C2=CC=CCC2)CC1.
What is the InChIKey of 1-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-(2-hydroxyethylamino)-2-methylpropan-1-one?
The InChIKey is ZEBGUGZPTUHFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-18(2,19-12-13-20)17(21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-4,6,8,10,19-20H,5,7,9,11-13H2,1-2H3.
What are the key properties of 1-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-(2-hydroxyethylamino)-2-methylpropan-1-one?
1-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-(2-hydroxyethylamino)-2-methylpropan-1-one has a molecular weight of 287.40 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-(2-hydroxyethylamino)-2-methylpropan-1-one is sourced from PubChem (CID 123985518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).