4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde

C17H25NO3 — CID 99991929

IUPAC4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCN1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C17H25NO3/c1-13-5-4-6-14(2)18(13)9-10-21-16-8-7-15(12-19)11-17(16)20-3/h7-8,11-14H,4-6,9-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyBGJXXLPIECDXQG-KBPBESRZSA-N
MW291.39 g/mol
LogP3.15
Rot. Bonds6

About 4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde

4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde (PubChem CID 99991929) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde
PubChem CID99991929
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCN1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C17H25NO3/c1-13-5-4-6-14(2)18(13)9-10-21-16-8-7-15(12-19)11-17(16)20-3/h7-8,11-14H,4-6,9-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyBGJXXLPIECDXQG-KBPBESRZSA-N
XLogP3.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
3-ethoxy-4-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]benzaldehyde
CID 26365394
4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde
CID 123971235
3-methoxy-4-(2-piperidin-1-ium-1-ylethoxy)benzaldehyde
CID 7446860
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
3-methoxy-4-[(1-methylpyrrolidin-3-yl)methoxy]benzaldehyde
CID 117052352
4-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethoxy]-3-methoxybenzaldehyde
CID 123822399
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
4-methoxy-3-(2-pyrrol-1-ylethoxy)benzaldehyde
CID 141375491
3-methoxy-4-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
CID 103179915

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde?
The IUPAC name of 4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde (CID 99991929) is 4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OCCN1[C@@H](C)CCC[C@@H]1C.
What is the InChIKey of 4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde?
The InChIKey is BGJXXLPIECDXQG-KBPBESRZSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13-5-4-6-14(2)18(13)9-10-21-16-8-7-15(12-19)11-17(16)20-3/h7-8,11-14H,4-6,9-10H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde?
4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde has a molecular weight of 291.39 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 99991929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).