4-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]benzaldehyde

C17H25NO3 — CID 7379881

IUPAC4-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]benzaldehyde
SMILESC[C@H]1CCCN(CCOCCOc2ccc(C=O)cc2)C1
InChIInChI=1S/C17H25NO3/c1-15-3-2-8-18(13-15)9-10-20-11-12-21-17-6-4-16(14-19)5-7-17/h4-7,14-15H,2-3,8-13H2,1H3/t15-/m0/s1
InChIKeyOVNWFHJOVIZZJG-HNNXBMFYSA-N
MW291.39 g/mol
LogP2.63
Rot. Bonds8

About 4-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]benzaldehyde

4-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]benzaldehyde (PubChem CID 7379881) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]benzaldehyde.

Molecular Properties

Compound Name4-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]benzaldehyde
PubChem CID7379881
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]benzaldehyde
SMILESC[C@H]1CCCN(CCOCCOc2ccc(C=O)cc2)C1
InChIInChI=1S/C17H25NO3/c1-15-3-2-8-18(13-15)9-10-20-11-12-21-17-6-4-16(14-19)5-7-17/h4-7,14-15H,2-3,8-13H2,1H3/t15-/m0/s1
InChIKeyOVNWFHJOVIZZJG-HNNXBMFYSA-N
XLogP2.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.63
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

4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride
CID 2994240
(3S)-3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidine
CID 2182296
4-[2-[(3R)-3-methylpiperidin-1-yl]ethoxy]aniline
CID 40788770
(3R)-3-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 2181992
1-[3-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone
CID 7394006
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763
1-[2-[2-(2-methoxyphenoxy)ethoxy]ethyl]-3-methylpiperidine
CID 2934115
4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294025
4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294026
(3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidine
CID 2182375
3-ethoxy-4-[4-[(3R)-3-methylpiperidin-1-yl]butoxy]benzaldehyde
CID 7379385
1-[2-(2-methoxyethoxy)ethyl]-3-methylpiperidine
CID 77147850

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]benzaldehyde?
The IUPAC name of 4-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]benzaldehyde (CID 7379881) is 4-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]benzaldehyde.
What is the SMILES notation for 4-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]benzaldehyde?
The canonical SMILES for 4-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]benzaldehyde is C[C@H]1CCCN(CCOCCOc2ccc(C=O)cc2)C1.
What is the InChIKey of 4-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]benzaldehyde?
The InChIKey is OVNWFHJOVIZZJG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-15-3-2-8-18(13-15)9-10-20-11-12-21-17-6-4-16(14-19)5-7-17/h4-7,14-15H,2-3,8-13H2,1H3/t15-/m0/s1.
What are the key properties of 4-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]benzaldehyde?
4-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]benzaldehyde has a molecular weight of 291.39 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]benzaldehyde is sourced from PubChem (CID 7379881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).