4-[(2S)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carbaldehyde

C16H22N2O4 — CID 99956942

IUPAC4-[(2S)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carbaldehyde
SMILESCC[C@H](Oc1cccc(OC)c1)C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C16H22N2O4/c1-3-15(22-14-6-4-5-13(11-14)21-2)16(20)18-9-7-17(12-19)8-10-18/h4-6,11-12,15H,3,7-10H2,1-2H3/t15-/m0/s1
InChIKeyKYAZWZIGLIVIGG-HNNXBMFYSA-N
MW306.36 g/mol
LogP1.15
Rot. Bonds6

About 4-[(2S)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carbaldehyde

4-[(2S)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carbaldehyde (PubChem CID 99956942) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-[(2S)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(2S)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carbaldehyde
PubChem CID99956942
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name4-[(2S)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carbaldehyde
SMILESCC[C@H](Oc1cccc(OC)c1)C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C16H22N2O4/c1-3-15(22-14-6-4-5-13(11-14)21-2)16(20)18-9-7-17(12-19)8-10-18/h4-6,11-12,15H,3,7-10H2,1-2H3/t15-/m0/s1
InChIKeyKYAZWZIGLIVIGG-HNNXBMFYSA-N
XLogP1.15
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.15
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

ethyl 4-[(2R)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carboxylate
CID 92684270
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
4-[(2R)-2-(4-fluorophenoxy)butanoyl]piperazine-1-carbaldehyde
CID 93487859
methyl 1-[2-(3-methoxyphenoxy)butanoyl]piperidine-4-carboxylate
CID 46763822
(2R)-2-(3-methoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 94019783
(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(3-methoxyphenoxy)butan-1-one
CID 28571684
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenoxy)butan-1-one
CID 28633499
4-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperazine-1-carbaldehyde
CID 925146
methyl 1-(2-phenoxybutanoyl)piperidine-4-carboxylate
CID 3155107
2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
CID 6085432
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one
CID 2930993
(2R)-2-(3-methoxyphenoxy)butanoate
CID 7022552

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(2S)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carbaldehyde (CID 99956942) is 4-[(2S)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(2S)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(2S)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carbaldehyde is CC[C@H](Oc1cccc(OC)c1)C(=O)N1CCN(C=O)CC1.
What is the InChIKey of 4-[(2S)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carbaldehyde?
The InChIKey is KYAZWZIGLIVIGG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-3-15(22-14-6-4-5-13(11-14)21-2)16(20)18-9-7-17(12-19)8-10-18/h4-6,11-12,15H,3,7-10H2,1-2H3/t15-/m0/s1.
What are the key properties of 4-[(2S)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carbaldehyde?
4-[(2S)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carbaldehyde has a molecular weight of 306.36 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 99956942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).