2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexan-3-ylidene]-5-phenylcyclohexane-1,3-dione

C24H34N2O3 — CID 147395186

IUPAC2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexan-3-ylidene]-5-phenylcyclohexane-1,3-dione
SMILESCCC(CCCN1CCN(CCO)CC1)=C1C(=O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C24H34N2O3/c1-2-19(9-6-10-25-11-13-26(14-12-25)15-16-27)24-22(28)17-21(18-23(24)29)20-7-4-3-5-8-20/h3-5,7-8,21,27H,2,6,9-18H2,1H3/b24-19-
InChIKeyDNQUMORDJKMLLW-CLCOLTQESA-N
MW398.55 g/mol
LogP2.80
Rot. Bonds8

About 2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexan-3-ylidene]-5-phenylcyclohexane-1,3-dione

2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexan-3-ylidene]-5-phenylcyclohexane-1,3-dione (PubChem CID 147395186) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexan-3-ylidene]-5-phenylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexan-3-ylidene]-5-phenylcyclohexane-1,3-dione
PubChem CID147395186
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexan-3-ylidene]-5-phenylcyclohexane-1,3-dione
SMILESCCC(CCCN1CCN(CCO)CC1)=C1C(=O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C24H34N2O3/c1-2-19(9-6-10-25-11-13-26(14-12-25)15-16-27)24-22(28)17-21(18-23(24)29)20-7-4-3-5-8-20/h3-5,7-8,21,27H,2,6,9-18H2,1H3/b24-19-
InChIKeyDNQUMORDJKMLLW-CLCOLTQESA-N
XLogP2.80
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexan-3-ylidene]-5-phenylcyclohexane-1,3-dione?
The IUPAC name of 2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexan-3-ylidene]-5-phenylcyclohexane-1,3-dione (CID 147395186) is 2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexan-3-ylidene]-5-phenylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexan-3-ylidene]-5-phenylcyclohexane-1,3-dione?
The canonical SMILES for 2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexan-3-ylidene]-5-phenylcyclohexane-1,3-dione is CCC(CCCN1CCN(CCO)CC1)=C1C(=O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexan-3-ylidene]-5-phenylcyclohexane-1,3-dione?
The InChIKey is DNQUMORDJKMLLW-CLCOLTQESA-N. The full InChI is InChI=1S/C24H34N2O3/c1-2-19(9-6-10-25-11-13-26(14-12-25)15-16-27)24-22(28)17-21(18-23(24)29)20-7-4-3-5-8-20/h3-5,7-8,21,27H,2,6,9-18H2,1H3/b24-19-.
What are the key properties of 2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexan-3-ylidene]-5-phenylcyclohexane-1,3-dione?
2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexan-3-ylidene]-5-phenylcyclohexane-1,3-dione has a molecular weight of 398.55 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexan-3-ylidene]-5-phenylcyclohexane-1,3-dione is sourced from PubChem (CID 147395186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).