2-[4-[4-amino-3-(2-methoxyethoxy)phenyl]piperazin-1-yl]acetaldehyde

C15H23N3O3 — CID 87513607

IUPAC2-[4-[4-amino-3-(2-methoxyethoxy)phenyl]piperazin-1-yl]acetaldehyde
SMILESCOCCOc1cc(N2CCN(CC=O)CC2)ccc1N
InChIInChI=1S/C15H23N3O3/c1-20-10-11-21-15-12-13(2-3-14(15)16)18-6-4-17(5-7-18)8-9-19/h2-3,9,12H,4-8,10-11,16H2,1H3
InChIKeyOFPSHSOMECIFMC-UHFFFAOYSA-N
MW293.37 g/mol
LogP0.61
Rot. Bonds7

About 2-[4-[4-amino-3-(2-methoxyethoxy)phenyl]piperazin-1-yl]acetaldehyde

2-[4-[4-amino-3-(2-methoxyethoxy)phenyl]piperazin-1-yl]acetaldehyde (PubChem CID 87513607) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[4-[4-amino-3-(2-methoxyethoxy)phenyl]piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[4-amino-3-(2-methoxyethoxy)phenyl]piperazin-1-yl]acetaldehyde
PubChem CID87513607
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2-[4-[4-amino-3-(2-methoxyethoxy)phenyl]piperazin-1-yl]acetaldehyde
SMILESCOCCOc1cc(N2CCN(CC=O)CC2)ccc1N
InChIInChI=1S/C15H23N3O3/c1-20-10-11-21-15-12-13(2-3-14(15)16)18-6-4-17(5-7-18)8-9-19/h2-3,9,12H,4-8,10-11,16H2,1H3
InChIKeyOFPSHSOMECIFMC-UHFFFAOYSA-N
XLogP0.61
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-3-(2-methoxyethoxy)phenyl]piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-[4-amino-3-(2-methoxyethoxy)phenyl]piperazin-1-yl]acetaldehyde (CID 87513607) is 2-[4-[4-amino-3-(2-methoxyethoxy)phenyl]piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-[4-amino-3-(2-methoxyethoxy)phenyl]piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-[4-amino-3-(2-methoxyethoxy)phenyl]piperazin-1-yl]acetaldehyde is COCCOc1cc(N2CCN(CC=O)CC2)ccc1N.
What is the InChIKey of 2-[4-[4-amino-3-(2-methoxyethoxy)phenyl]piperazin-1-yl]acetaldehyde?
The InChIKey is OFPSHSOMECIFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-20-10-11-21-15-12-13(2-3-14(15)16)18-6-4-17(5-7-18)8-9-19/h2-3,9,12H,4-8,10-11,16H2,1H3.
What are the key properties of 2-[4-[4-amino-3-(2-methoxyethoxy)phenyl]piperazin-1-yl]acetaldehyde?
2-[4-[4-amino-3-(2-methoxyethoxy)phenyl]piperazin-1-yl]acetaldehyde has a molecular weight of 293.37 g/mol, XLogP of 0.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-amino-3-(2-methoxyethoxy)phenyl]piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87513607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).