4-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperazine-1-carbaldehyde

C15H20N2O4 — CID 925146

IUPAC4-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(O[C@@H](C)C(=O)N2CCN(C=O)CC2)cc1
InChIInChI=1S/C15H20N2O4/c1-12(21-14-5-3-13(20-2)4-6-14)15(19)17-9-7-16(11-18)8-10-17/h3-6,11-12H,7-10H2,1-2H3/t12-/m0/s1
InChIKeyOKNNPLXCKCPSKR-LBPRGKRZSA-N
MW292.34 g/mol
LogP0.76
Rot. Bonds5

About 4-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperazine-1-carbaldehyde

4-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperazine-1-carbaldehyde (PubChem CID 925146) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperazine-1-carbaldehyde
PubChem CID925146
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name4-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(O[C@@H](C)C(=O)N2CCN(C=O)CC2)cc1
InChIInChI=1S/C15H20N2O4/c1-12(21-14-5-3-13(20-2)4-6-14)15(19)17-9-7-16(11-18)8-10-17/h3-6,11-12H,7-10H2,1-2H3/t12-/m0/s1
InChIKeyOKNNPLXCKCPSKR-LBPRGKRZSA-N
XLogP0.76
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-(4-methoxyphenoxy)propanoyl]piperazine-1-carboxylate
CID 51331914
(2S)-2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 7428494
2-[1-[2-(4-methoxyphenoxy)propanoyl]piperidin-4-yl]acetic acid
CID 119178547
2-(4-methoxyphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119563255
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one
CID 55505681
1-(3-hydroxypyrrolidin-1-yl)-2-(4-methoxyphenoxy)propan-1-one
CID 55130764
(2R)-2-(4-methoxyphenoxy)-1-(4-pyrrol-1-ylpiperidin-1-yl)propan-1-one
CID 95148539
(2S)-2-(4-methoxyphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 41479279
2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108545473
2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981282
4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108995990
(2R)-2-(4-fluorophenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8933880

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperazine-1-carbaldehyde (CID 925146) is 4-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperazine-1-carbaldehyde is COc1ccc(O[C@@H](C)C(=O)N2CCN(C=O)CC2)cc1.
What is the InChIKey of 4-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperazine-1-carbaldehyde?
The InChIKey is OKNNPLXCKCPSKR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-12(21-14-5-3-13(20-2)4-6-14)15(19)17-9-7-16(11-18)8-10-17/h3-6,11-12H,7-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperazine-1-carbaldehyde?
4-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperazine-1-carbaldehyde has a molecular weight of 292.34 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 925146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).