4-[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde

C21H24N2O3 — CID 2012457

IUPAC4-[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde
SMILESCc1ccc(O)c([C@H](CC(=O)N2CCN(C=O)CC2)c2ccccc2)c1
InChIInChI=1S/C21H24N2O3/c1-16-7-8-20(25)19(13-16)18(17-5-3-2-4-6-17)14-21(26)23-11-9-22(15-24)10-12-23/h2-8,13,15,18,25H,9-12,14H2,1H3/t18-/m1/s1
InChIKeyOHKHWSYQSQIMCF-GOSISDBHSA-N
MW352.43 g/mol
LogP2.52
Rot. Bonds5

About 4-[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde

4-[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde (PubChem CID 2012457) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde
PubChem CID2012457
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name4-[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde
SMILESCc1ccc(O)c([C@H](CC(=O)N2CCN(C=O)CC2)c2ccccc2)c1
InChIInChI=1S/C21H24N2O3/c1-16-7-8-20(25)19(13-16)18(17-5-3-2-4-6-17)14-21(26)23-11-9-22(15-24)10-12-23/h2-8,13,15,18,25H,9-12,14H2,1H3/t18-/m1/s1
InChIKeyOHKHWSYQSQIMCF-GOSISDBHSA-N
XLogP2.52
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxy-5-methylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 4999569
(3S)-3-(2-hydroxy-5-methylphenyl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 40595933
(3R)-3-(2-hydroxyphenyl)-1-[4-[(3R)-3-(2-hydroxyphenyl)-3-phenylpropanoyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 98044350
(3S)-3-(2-hydroxy-4-methylphenyl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 740584
(3S)-3-(5-bromo-2-hydroxyphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 1314551
(3R)-3-(5-bromo-2-hydroxyphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 1314550
(3S)-3-(5-bromo-2-hydroxyphenyl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 1331148
(3R)-N-benzyl-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanamide
CID 27377336
2-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol
CID 16754102
3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 650871
(3S)-3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 937099
4-[2-(2,4-dimethylanilino)acetyl]piperazine-1-carbaldehyde
CID 108995956

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde (CID 2012457) is 4-[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde is Cc1ccc(O)c([C@H](CC(=O)N2CCN(C=O)CC2)c2ccccc2)c1.
What is the InChIKey of 4-[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde?
The InChIKey is OHKHWSYQSQIMCF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-16-7-8-20(25)19(13-16)18(17-5-3-2-4-6-17)14-21(26)23-11-9-22(15-24)10-12-23/h2-8,13,15,18,25H,9-12,14H2,1H3/t18-/m1/s1.
What are the key properties of 4-[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde?
4-[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde has a molecular weight of 352.43 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 2012457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).