3-methoxy-4-[[4-(1-piperazin-1-ylethyl)phenyl]methoxy]benzaldehyde

C21H26N2O3 — CID 88545957

IUPAC3-methoxy-4-[[4-(1-piperazin-1-ylethyl)phenyl]methoxy]benzaldehyde
SMILESCOc1cc(C=O)ccc1OCc1ccc(C(C)N2CCNCC2)cc1
InChIInChI=1S/C21H26N2O3/c1-16(23-11-9-22-10-12-23)19-6-3-17(4-7-19)15-26-20-8-5-18(14-24)13-21(20)25-2/h3-8,13-14,16,22H,9-12,15H2,1-2H3
InChIKeyYNCIHLLGVLOWMW-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.05
Rot. Bonds7

About 3-methoxy-4-[[4-(1-piperazin-1-ylethyl)phenyl]methoxy]benzaldehyde

3-methoxy-4-[[4-(1-piperazin-1-ylethyl)phenyl]methoxy]benzaldehyde (PubChem CID 88545957) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-methoxy-4-[[4-(1-piperazin-1-ylethyl)phenyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-[[4-(1-piperazin-1-ylethyl)phenyl]methoxy]benzaldehyde
PubChem CID88545957
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name3-methoxy-4-[[4-(1-piperazin-1-ylethyl)phenyl]methoxy]benzaldehyde
SMILESCOc1cc(C=O)ccc1OCc1ccc(C(C)N2CCNCC2)cc1
InChIInChI=1S/C21H26N2O3/c1-16(23-11-9-22-10-12-23)19-6-3-17(4-7-19)15-26-20-8-5-18(14-24)13-21(20)25-2/h3-8,13-14,16,22H,9-12,15H2,1-2H3
InChIKeyYNCIHLLGVLOWMW-UHFFFAOYSA-N
XLogP3.05
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171295691
4-(1-piperazin-1-ylethyl)benzaldehyde
CID 105473045
1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazine
CID 28798624
4-[[4-(hydroxymethyl)phenyl]methoxy]-3-methoxybenzaldehyde
CID 115969367
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
1-[(1R)-2,2,2-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]piperazine
CID 171181228
ethane;methane;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde
CID 143712184
1,4-bis(bromomethyl)benzene;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde;1-methylpiperazine
CID 159915119
4-[[4-(hydroxymethoxy)phenyl]methoxy]-3-methoxybenzaldehyde
CID 168793636
1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-2-piperazin-1-ylbutan-1-one
CID 70117894
1-[(1R)-3-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)propyl]piperazine
CID 171172841
(2R)-2-(3-methoxy-4-phenylmethoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183658

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-(1-piperazin-1-ylethyl)phenyl]methoxy]benzaldehyde?
The IUPAC name of 3-methoxy-4-[[4-(1-piperazin-1-ylethyl)phenyl]methoxy]benzaldehyde (CID 88545957) is 3-methoxy-4-[[4-(1-piperazin-1-ylethyl)phenyl]methoxy]benzaldehyde.
What is the SMILES notation for 3-methoxy-4-[[4-(1-piperazin-1-ylethyl)phenyl]methoxy]benzaldehyde?
The canonical SMILES for 3-methoxy-4-[[4-(1-piperazin-1-ylethyl)phenyl]methoxy]benzaldehyde is COc1cc(C=O)ccc1OCc1ccc(C(C)N2CCNCC2)cc1.
What is the InChIKey of 3-methoxy-4-[[4-(1-piperazin-1-ylethyl)phenyl]methoxy]benzaldehyde?
The InChIKey is YNCIHLLGVLOWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-16(23-11-9-22-10-12-23)19-6-3-17(4-7-19)15-26-20-8-5-18(14-24)13-21(20)25-2/h3-8,13-14,16,22H,9-12,15H2,1-2H3.
What are the key properties of 3-methoxy-4-[[4-(1-piperazin-1-ylethyl)phenyl]methoxy]benzaldehyde?
3-methoxy-4-[[4-(1-piperazin-1-ylethyl)phenyl]methoxy]benzaldehyde has a molecular weight of 354.45 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[4-(1-piperazin-1-ylethyl)phenyl]methoxy]benzaldehyde is sourced from PubChem (CID 88545957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).