3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-4,5-diphenylcyclohex-2-en-1-one

C27H33N3O3 — CID 146459341

IUPAC3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-4,5-diphenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)C(c2ccccc2)C(O)=C1/C=N/CCN1CCN(CCO)CC1
InChIInChI=1S/C27H33N3O3/c31-18-17-30-15-13-29(14-16-30)12-11-28-20-24-25(32)19-23(21-7-3-1-4-8-21)26(27(24)33)22-9-5-2-6-10-22/h1-10,20,23,26,31,33H,11-19H2/b28-20+
InChIKeyJPQJUPINAMRTID-VFCFBJKWSA-N
MW447.58 g/mol
LogP3.02
Rot. Bonds8

About 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-4,5-diphenylcyclohex-2-en-1-one

3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-4,5-diphenylcyclohex-2-en-1-one (PubChem CID 146459341) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-4,5-diphenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-4,5-diphenylcyclohex-2-en-1-one
PubChem CID146459341
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-4,5-diphenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)C(c2ccccc2)C(O)=C1/C=N/CCN1CCN(CCO)CC1
InChIInChI=1S/C27H33N3O3/c31-18-17-30-15-13-29(14-16-30)12-11-28-20-24-25(32)19-23(21-7-3-1-4-8-21)26(27(24)33)22-9-5-2-6-10-22/h1-10,20,23,26,31,33H,11-19H2/b28-20+
InChIKeyJPQJUPINAMRTID-VFCFBJKWSA-N
XLogP3.02
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-4,5-diphenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-4,5-diphenylcyclohex-2-en-1-one (CID 146459341) is 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-4,5-diphenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-4,5-diphenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-4,5-diphenylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)C(c2ccccc2)C(O)=C1/C=N/CCN1CCN(CCO)CC1.
What is the InChIKey of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-4,5-diphenylcyclohex-2-en-1-one?
The InChIKey is JPQJUPINAMRTID-VFCFBJKWSA-N. The full InChI is InChI=1S/C27H33N3O3/c31-18-17-30-15-13-29(14-16-30)12-11-28-20-24-25(32)19-23(21-7-3-1-4-8-21)26(27(24)33)22-9-5-2-6-10-22/h1-10,20,23,26,31,33H,11-19H2/b28-20+.
What are the key properties of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-4,5-diphenylcyclohex-2-en-1-one?
3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-4,5-diphenylcyclohex-2-en-1-one has a molecular weight of 447.58 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-4,5-diphenylcyclohex-2-en-1-one is sourced from PubChem (CID 146459341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).