3-hydroxy-5-phenyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one

C27H31N3O3 — CID 135449236

IUPAC3-hydroxy-5-phenyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/CCN1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C27H31N3O3/c31-25-18-23(22-9-5-2-6-10-22)19-26(32)24(25)20-28-11-12-29-13-15-30(16-14-29)27(33)17-21-7-3-1-4-8-21/h1-10,20,23,31H,11-19H2/b28-20+
InChIKeySXWZECUCIBACLQ-VFCFBJKWSA-N
MW445.56 g/mol
LogP3.40
Rot. Bonds7

About 3-hydroxy-5-phenyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one

3-hydroxy-5-phenyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one (PubChem CID 135449236) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-hydroxy-5-phenyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-phenyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one
PubChem CID135449236
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name3-hydroxy-5-phenyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/CCN1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C27H31N3O3/c31-25-18-23(22-9-5-2-6-10-22)19-26(32)24(25)20-28-11-12-29-13-15-30(16-14-29)27(33)17-21-7-3-1-4-8-21/h1-10,20,23,31H,11-19H2/b28-20+
InChIKeySXWZECUCIBACLQ-VFCFBJKWSA-N
XLogP3.40
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-5-phenyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-phenyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one (CID 135449236) is 3-hydroxy-5-phenyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-phenyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-phenyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1/C=N/CCN1CCN(C(=O)Cc2ccccc2)CC1.
What is the InChIKey of 3-hydroxy-5-phenyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one?
The InChIKey is SXWZECUCIBACLQ-VFCFBJKWSA-N. The full InChI is InChI=1S/C27H31N3O3/c31-25-18-23(22-9-5-2-6-10-22)19-26(32)24(25)20-28-11-12-29-13-15-30(16-14-29)27(33)17-21-7-3-1-4-8-21/h1-10,20,23,31H,11-19H2/b28-20+.
What are the key properties of 3-hydroxy-5-phenyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one?
3-hydroxy-5-phenyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one has a molecular weight of 445.56 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-phenyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135449236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).