3-methoxy-2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]benzaldehyde

C16H24NO3+ — CID 7394819

IUPAC3-methoxy-2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]benzaldehyde
SMILESCOc1cccc(C=O)c1OCC[NH+]1CCC[C@@H](C)C1
InChIInChI=1S/C16H23NO3/c1-13-5-4-8-17(11-13)9-10-20-16-14(12-18)6-3-7-15(16)19-2/h3,6-7,12-13H,4-5,8-11H2,1-2H3/p+1/t13-/m1/s1
InChIKeyYQYKMDDGMPMRAN-CYBMUJFWSA-O
MW278.37 g/mol
LogP1.20
Rot. Bonds6

About 3-methoxy-2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]benzaldehyde

3-methoxy-2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]benzaldehyde (PubChem CID 7394819) has the molecular formula C16H24NO3+ and a molecular weight of 278.37 g/mol. Its IUPAC name is 3-methoxy-2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-methoxy-2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]benzaldehyde
PubChem CID7394819
Molecular FormulaC16H24NO3+
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name3-methoxy-2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]benzaldehyde
SMILESCOc1cccc(C=O)c1OCC[NH+]1CCC[C@@H](C)C1
InChIInChI=1S/C16H23NO3/c1-13-5-4-8-17(11-13)9-10-20-16-14(12-18)6-3-7-15(16)19-2/h3,6-7,12-13H,4-5,8-11H2,1-2H3/p+1/t13-/m1/s1
InChIKeyYQYKMDDGMPMRAN-CYBMUJFWSA-O
XLogP1.20
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
CID 7379355
2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7380178
2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]-3-methoxybenzaldehyde
CID 7380103
3-methoxy-2-(3-piperidin-1-ium-1-ylpropoxy)benzaldehyde
CID 2200637
2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde
CID 99991877
2-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-3-methoxybenzaldehyde
CID 132649982
1-[2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]phenyl]ethanone
CID 7379412
2-(2-fluoroethoxy)-3-methoxybenzaldehyde
CID 80693762
2-(cyclohexylmethoxy)-3-methoxybenzaldehyde
CID 43471351
2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butoxy]-3-methoxybenzaldehyde
CID 7380102
4-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
CID 7379337
2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7394484

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]benzaldehyde?
The IUPAC name of 3-methoxy-2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]benzaldehyde (CID 7394819) is 3-methoxy-2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]benzaldehyde.
What is the SMILES notation for 3-methoxy-2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]benzaldehyde?
The canonical SMILES for 3-methoxy-2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]benzaldehyde is COc1cccc(C=O)c1OCC[NH+]1CCC[C@@H](C)C1.
What is the InChIKey of 3-methoxy-2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]benzaldehyde?
The InChIKey is YQYKMDDGMPMRAN-CYBMUJFWSA-O. The full InChI is InChI=1S/C16H23NO3/c1-13-5-4-8-17(11-13)9-10-20-16-14(12-18)6-3-7-15(16)19-2/h3,6-7,12-13H,4-5,8-11H2,1-2H3/p+1/t13-/m1/s1.
What are the key properties of 3-methoxy-2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]benzaldehyde?
3-methoxy-2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]benzaldehyde has a molecular weight of 278.37 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]benzaldehyde is sourced from PubChem (CID 7394819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).