4-[2-(3-methoxyphenyl)-2-oxoethyl]piperazine-1-carbaldehyde

C14H18N2O3 — CID 82121920

IUPAC4-[2-(3-methoxyphenyl)-2-oxoethyl]piperazine-1-carbaldehyde
SMILESCOc1cccc(C(=O)CN2CCN(C=O)CC2)c1
InChIInChI=1S/C14H18N2O3/c1-19-13-4-2-3-12(9-13)14(18)10-15-5-7-16(11-17)8-6-15/h2-4,9,11H,5-8,10H2,1H3
InChIKeyHWKKCWMEUSMCMU-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.65
Rot. Bonds5

About 4-[2-(3-methoxyphenyl)-2-oxoethyl]piperazine-1-carbaldehyde

4-[2-(3-methoxyphenyl)-2-oxoethyl]piperazine-1-carbaldehyde (PubChem CID 82121920) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[2-(3-methoxyphenyl)-2-oxoethyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(3-methoxyphenyl)-2-oxoethyl]piperazine-1-carbaldehyde
PubChem CID82121920
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-[2-(3-methoxyphenyl)-2-oxoethyl]piperazine-1-carbaldehyde
SMILESCOc1cccc(C(=O)CN2CCN(C=O)CC2)c1
InChIInChI=1S/C14H18N2O3/c1-19-13-4-2-3-12(9-13)14(18)10-15-5-7-16(11-17)8-6-15/h2-4,9,11H,5-8,10H2,1H3
InChIKeyHWKKCWMEUSMCMU-UHFFFAOYSA-N
XLogP0.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.65
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

2-(4-ethylpiperazin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 43219308
2-(4-aminopiperidin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 56828695
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethanone
CID 5090901
1-(3,4-dimethoxyphenyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 110368800
2-(3-aminoazetidin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 121200257
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-(3-methoxyphenyl)ethanone
CID 93026009
2-(3-hydroxypiperidin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 56829037
1-(3-methoxyphenyl)-3-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]urea
CID 170861674
1-[3-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170862095
4-(3-methoxyphenyl)piperazine-1-carbaldehyde
CID 22945750
N-[1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidin-4-yl]cyclohexanecarboxamide
CID 3220971
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylethanone
CID 863811

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxyphenyl)-2-oxoethyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(3-methoxyphenyl)-2-oxoethyl]piperazine-1-carbaldehyde (CID 82121920) is 4-[2-(3-methoxyphenyl)-2-oxoethyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(3-methoxyphenyl)-2-oxoethyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(3-methoxyphenyl)-2-oxoethyl]piperazine-1-carbaldehyde is COc1cccc(C(=O)CN2CCN(C=O)CC2)c1.
What is the InChIKey of 4-[2-(3-methoxyphenyl)-2-oxoethyl]piperazine-1-carbaldehyde?
The InChIKey is HWKKCWMEUSMCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-19-13-4-2-3-12(9-13)14(18)10-15-5-7-16(11-17)8-6-15/h2-4,9,11H,5-8,10H2,1H3.
What are the key properties of 4-[2-(3-methoxyphenyl)-2-oxoethyl]piperazine-1-carbaldehyde?
4-[2-(3-methoxyphenyl)-2-oxoethyl]piperazine-1-carbaldehyde has a molecular weight of 262.31 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxyphenyl)-2-oxoethyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 82121920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).