3-methoxy-4-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde

C17H26N2O3 — CID 82037764

IUPAC3-methoxy-4-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
SMILESCOc1cc(C=O)ccc1OCC(C)CN1CCN(C)CC1
InChIInChI=1S/C17H26N2O3/c1-14(11-19-8-6-18(2)7-9-19)13-22-16-5-4-15(12-20)10-17(16)21-3/h4-5,10,12,14H,6-9,11,13H2,1-3H3
InChIKeyIFGVQIWYFPZULI-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.77
Rot. Bonds7

About 3-methoxy-4-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde

3-methoxy-4-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde (PubChem CID 82037764) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-methoxy-4-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
PubChem CID82037764
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name3-methoxy-4-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
SMILESCOc1cc(C=O)ccc1OCC(C)CN1CCN(C)CC1
InChIInChI=1S/C17H26N2O3/c1-14(11-19-8-6-18(2)7-9-19)13-22-16-5-4-15(12-20)10-17(16)21-3/h4-5,10,12,14H,6-9,11,13H2,1-3H3
InChIKeyIFGVQIWYFPZULI-UHFFFAOYSA-N
XLogP1.77
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.77
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

ethane;methane;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde
CID 143712184
3-methoxy-4-[(1-methylpyrrolidin-3-yl)methoxy]benzaldehyde
CID 117052352
4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde
CID 62018518
N-[3-methoxy-4-[2-methyl-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]acetamide
CID 12806471
4-[(Z)-4-(4-formyl-2-methoxyphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
CID 53375790
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
3-methoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzaldehyde
CID 22684618
4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde
CID 60884383
4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde
CID 99991929
3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
CID 10496079
3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
CID 71425725
4-methoxy-3-(2-morpholin-4-ylethoxy)benzaldehyde
CID 3251033

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde?
The IUPAC name of 3-methoxy-4-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde (CID 82037764) is 3-methoxy-4-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde.
What is the SMILES notation for 3-methoxy-4-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde?
The canonical SMILES for 3-methoxy-4-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde is COc1cc(C=O)ccc1OCC(C)CN1CCN(C)CC1.
What is the InChIKey of 3-methoxy-4-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde?
The InChIKey is IFGVQIWYFPZULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-14(11-19-8-6-18(2)7-9-19)13-22-16-5-4-15(12-20)10-17(16)21-3/h4-5,10,12,14H,6-9,11,13H2,1-3H3.
What are the key properties of 3-methoxy-4-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde?
3-methoxy-4-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde has a molecular weight of 306.41 g/mol, XLogP of 1.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde is sourced from PubChem (CID 82037764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).