2-[2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]ethoxy]benzaldehyde;hydrochloride

C18H28ClNO3 — CID 2993790

IUPAC2-[2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]ethoxy]benzaldehyde;hydrochloride
SMILESCC1CC(C)CN(CCOCCOc2ccccc2C=O)C1.Cl
InChIInChI=1S/C18H27NO3.ClH/c1-15-11-16(2)13-19(12-15)7-8-21-9-10-22-18-6-4-3-5-17(18)14-20;/h3-6,14-16H,7-13H2,1-2H3;1H
InChIKeyFHBFHGZOHGULAZ-UHFFFAOYSA-N
MW341.88 g/mol
LogP3.29
Rot. Bonds8

About 2-[2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]ethoxy]benzaldehyde;hydrochloride

2-[2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]ethoxy]benzaldehyde;hydrochloride (PubChem CID 2993790) has the molecular formula C18H28ClNO3 and a molecular weight of 341.88 g/mol. Its IUPAC name is 2-[2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]ethoxy]benzaldehyde;hydrochloride.

Molecular Properties

Compound Name2-[2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]ethoxy]benzaldehyde;hydrochloride
PubChem CID2993790
Molecular FormulaC18H28ClNO3
Molecular Weight341.88 g/mol
Exact Mass341.18
IUPAC Name2-[2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]ethoxy]benzaldehyde;hydrochloride
SMILESCC1CC(C)CN(CCOCCOc2ccccc2C=O)C1.Cl
InChIInChI=1S/C18H27NO3.ClH/c1-15-11-16(2)13-19(12-15)7-8-21-9-10-22-18-6-4-3-5-17(18)14-20;/h3-6,14-16H,7-13H2,1-2H3;1H
InChIKeyFHBFHGZOHGULAZ-UHFFFAOYSA-N
XLogP3.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.88
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]ethoxy]benzaldehyde;hydrochloride
CID 2993765
(3R,5S)-1-[2-[2-(2-ethoxyphenoxy)ethoxy]ethyl]-3,5-dimethylpiperidine
CID 2300152
1-[2-[2-(2,3-dimethylphenoxy)ethoxy]ethyl]-3,5-dimethylpiperidine
CID 2934238
2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7394484
2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzaldehyde
CID 7379356
2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butoxy]-3-methoxybenzaldehyde
CID 7380102
1-[3-(2-ethylphenoxy)propyl]-3,5-dimethylpiperidine
CID 2934051
2-[3-(3,5-dimethylpiperidin-1-yl)propoxy]aniline
CID 43174256
2-[2-[2-[4-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[2-[2-(2-formylphenoxy)ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]benzaldehyde
CID 11389108
2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid
CID 26582010
3,5-dimethyl-1-[2-[2-(3-phenoxyphenoxy)ethoxy]ethyl]piperidine;oxalic acid
CID 2935913
2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7380178

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]ethoxy]benzaldehyde;hydrochloride?
The IUPAC name of 2-[2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]ethoxy]benzaldehyde;hydrochloride (CID 2993790) is 2-[2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]ethoxy]benzaldehyde;hydrochloride.
What is the SMILES notation for 2-[2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]ethoxy]benzaldehyde;hydrochloride?
The canonical SMILES for 2-[2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]ethoxy]benzaldehyde;hydrochloride is CC1CC(C)CN(CCOCCOc2ccccc2C=O)C1.Cl.
What is the InChIKey of 2-[2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]ethoxy]benzaldehyde;hydrochloride?
The InChIKey is FHBFHGZOHGULAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3.ClH/c1-15-11-16(2)13-19(12-15)7-8-21-9-10-22-18-6-4-3-5-17(18)14-20;/h3-6,14-16H,7-13H2,1-2H3;1H.
What are the key properties of 2-[2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]ethoxy]benzaldehyde;hydrochloride?
2-[2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]ethoxy]benzaldehyde;hydrochloride has a molecular weight of 341.88 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]ethoxy]benzaldehyde;hydrochloride is sourced from PubChem (CID 2993790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).