4-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde

C22H26N2O4 — CID 4742142

IUPAC4-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde
SMILESCOc1ccccc1OCCC(=O)N1CCN(c2ccc(C=O)cc2C)CC1
InChIInChI=1S/C22H26N2O4/c1-17-15-18(16-25)7-8-19(17)23-10-12-24(13-11-23)22(26)9-14-28-21-6-4-3-5-20(21)27-2/h3-8,15-16H,9-14H2,1-2H3
InChIKeySPQCUDUJWNIKKN-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.93
Rot. Bonds7

About 4-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde

4-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde (PubChem CID 4742142) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde
PubChem CID4742142
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name4-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde
SMILESCOc1ccccc1OCCC(=O)N1CCN(c2ccc(C=O)cc2C)CC1
InChIInChI=1S/C22H26N2O4/c1-17-15-18(16-25)7-8-19(17)23-10-12-24(13-11-23)22(26)9-14-28-21-6-4-3-5-20(21)27-2/h3-8,15-16H,9-14H2,1-2H3
InChIKeySPQCUDUJWNIKKN-UHFFFAOYSA-N
XLogP2.93
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[4-[3-(4-methylphenoxy)propanoyl]piperazin-1-yl]benzaldehyde
CID 4742110
4-[4-[3-(2-bromo-4-methylphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde
CID 4742141
3-(2,5-dimethylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 27665246
3-methyl-4-[4-[3-(4-methyl-2-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde
CID 4742114
3-amino-1-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]propan-1-one
CID 4740257
2,5-dimethyl-4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzaldehyde
CID 4742195
4-[4-[3-(2-methoxyphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid
CID 4740273
1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(2-methoxyphenoxy)propan-1-one
CID 95758763
3-(3-hydroxyphenoxy)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 4741215
1-[4-(2-ethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 113075819
4-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-3-nitrobenzaldehyde
CID 4742331
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde?
The IUPAC name of 4-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde (CID 4742142) is 4-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde.
What is the SMILES notation for 4-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde?
The canonical SMILES for 4-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde is COc1ccccc1OCCC(=O)N1CCN(c2ccc(C=O)cc2C)CC1.
What is the InChIKey of 4-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde?
The InChIKey is SPQCUDUJWNIKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-17-15-18(16-25)7-8-19(17)23-10-12-24(13-11-23)22(26)9-14-28-21-6-4-3-5-20(21)27-2/h3-8,15-16H,9-14H2,1-2H3.
What are the key properties of 4-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde?
4-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde has a molecular weight of 382.46 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde is sourced from PubChem (CID 4742142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).