ethane;methane;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde

C26H42N2O3 — CID 143712184

IUPACethane;methane;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde
SMILESC.CC.CC.COc1cc(C=O)ccc1OCc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C21H26N2O3.2C2H6.CH4/c1-22-9-11-23(12-10-22)14-17-3-5-18(6-4-17)16-26-20-8-7-19(15-24)13-21(20)25-2;2*1-2;/h3-8,13,15H,9-12,14,16H2,1-2H3;2*1-2H3;1H4
InChIKeyJWEHTMNWVOHXKL-UHFFFAOYSA-N
MW430.63 g/mol
LogP5.52
Rot. Bonds7

About ethane;methane;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde

ethane;methane;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde (PubChem CID 143712184) has the molecular formula C26H42N2O3 and a molecular weight of 430.63 g/mol. Its IUPAC name is ethane;methane;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde.

Molecular Properties

Compound Nameethane;methane;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde
PubChem CID143712184
Molecular FormulaC26H42N2O3
Molecular Weight430.63 g/mol
Exact Mass430.32
IUPAC Nameethane;methane;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde
SMILESC.CC.CC.COc1cc(C=O)ccc1OCc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C21H26N2O3.2C2H6.CH4/c1-22-9-11-23(12-10-22)14-17-3-5-18(6-4-17)16-26-20-8-7-19(15-24)13-21(20)25-2;2*1-2;/h3-8,13,15H,9-12,14,16H2,1-2H3;2*1-2H3;1H4
InChIKeyJWEHTMNWVOHXKL-UHFFFAOYSA-N
XLogP5.52
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 55.52
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

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-(hydroxymethyl)phenyl]methoxy]-3-methoxybenzaldehyde
CID 115969367
3-[(4-chlorophenyl)methoxy]-4-methoxybenzaldehyde
CID 876941
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
3-methoxy-4-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
CID 82037764
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 782865
4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride
CID 87711425
4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde
CID 62018518
4-[[4-(hydroxymethoxy)phenyl]methoxy]-3-methoxybenzaldehyde
CID 168793636
3-methoxy-4-[[4-(1-piperazin-1-ylethyl)phenyl]methoxy]benzaldehyde
CID 88545957
3-methoxy-4-[(1-methylpyrrolidin-3-yl)methoxy]benzaldehyde
CID 117052352
4-[(1-ethylpyrazol-4-yl)methoxy]-3-methoxybenzaldehyde
CID 55040995

Frequently Asked Questions

What is the IUPAC name of ethane;methane;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde?
The IUPAC name of ethane;methane;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde (CID 143712184) is ethane;methane;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde.
What is the SMILES notation for ethane;methane;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde?
The canonical SMILES for ethane;methane;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde is C.CC.CC.COc1cc(C=O)ccc1OCc1ccc(CN2CCN(C)CC2)cc1.
What is the InChIKey of ethane;methane;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde?
The InChIKey is JWEHTMNWVOHXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3.2C2H6.CH4/c1-22-9-11-23(12-10-22)14-17-3-5-18(6-4-17)16-26-20-8-7-19(15-24)13-21(20)25-2;2*1-2;/h3-8,13,15H,9-12,14,16H2,1-2H3;2*1-2H3;1H4.
What are the key properties of ethane;methane;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde?
ethane;methane;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde has a molecular weight of 430.63 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde is sourced from PubChem (CID 143712184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).