4-[2-(4-benzylpiperazin-1-yl)ethoxy]-3,5-dimethoxybenzaldehyde

C22H28N2O4 — CID 87531019

IUPAC4-[2-(4-benzylpiperazin-1-yl)ethoxy]-3,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(OC)c1OCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H28N2O4/c1-26-20-14-19(17-25)15-21(27-2)22(20)28-13-12-23-8-10-24(11-9-23)16-18-6-4-3-5-7-18/h3-7,14-15,17H,8-13,16H2,1-2H3
InChIKeyQKMOJEICCKMCDG-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.71
Rot. Bonds9

About 4-[2-(4-benzylpiperazin-1-yl)ethoxy]-3,5-dimethoxybenzaldehyde

4-[2-(4-benzylpiperazin-1-yl)ethoxy]-3,5-dimethoxybenzaldehyde (PubChem CID 87531019) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperazin-1-yl)ethoxy]-3,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Name4-[2-(4-benzylpiperazin-1-yl)ethoxy]-3,5-dimethoxybenzaldehyde
PubChem CID87531019
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name4-[2-(4-benzylpiperazin-1-yl)ethoxy]-3,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(OC)c1OCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H28N2O4/c1-26-20-14-19(17-25)15-21(27-2)22(20)28-13-12-23-8-10-24(11-9-23)16-18-6-4-3-5-7-18/h3-7,14-15,17H,8-13,16H2,1-2H3
InChIKeyQKMOJEICCKMCDG-UHFFFAOYSA-N
XLogP2.71
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethyl]piperazine
CID 2232243
1-benzyl-4-[2-(2,6-dimethylphenoxy)ethyl]piperazine
CID 11278783
3,5-dimethoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 5123930
1-benzyl-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]piperazine
CID 2977166
4-methoxy-3-(2-morpholin-4-ylethoxy)benzaldehyde
CID 3251033
3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
CID 10496079
1-benzyl-4-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]piperazine;oxalic acid
CID 2977131
2-(4-benzylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 28806
(Z)-N-(4-benzylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)methanimine
CID 5413985
2-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoic acid
CID 23009919
1-[2-(2-benzylphenoxy)ethyl]-4-[(2,6-dimethoxyphenyl)methyl]piperazine
CID 139743298
ethane;methane;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde
CID 143712184

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylpiperazin-1-yl)ethoxy]-3,5-dimethoxybenzaldehyde?
The IUPAC name of 4-[2-(4-benzylpiperazin-1-yl)ethoxy]-3,5-dimethoxybenzaldehyde (CID 87531019) is 4-[2-(4-benzylpiperazin-1-yl)ethoxy]-3,5-dimethoxybenzaldehyde.
What is the SMILES notation for 4-[2-(4-benzylpiperazin-1-yl)ethoxy]-3,5-dimethoxybenzaldehyde?
The canonical SMILES for 4-[2-(4-benzylpiperazin-1-yl)ethoxy]-3,5-dimethoxybenzaldehyde is COc1cc(C=O)cc(OC)c1OCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-[2-(4-benzylpiperazin-1-yl)ethoxy]-3,5-dimethoxybenzaldehyde?
The InChIKey is QKMOJEICCKMCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-26-20-14-19(17-25)15-21(27-2)22(20)28-13-12-23-8-10-24(11-9-23)16-18-6-4-3-5-7-18/h3-7,14-15,17H,8-13,16H2,1-2H3.
What are the key properties of 4-[2-(4-benzylpiperazin-1-yl)ethoxy]-3,5-dimethoxybenzaldehyde?
4-[2-(4-benzylpiperazin-1-yl)ethoxy]-3,5-dimethoxybenzaldehyde has a molecular weight of 384.48 g/mol, XLogP of 2.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzylpiperazin-1-yl)ethoxy]-3,5-dimethoxybenzaldehyde is sourced from PubChem (CID 87531019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).