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

C17H25NO3 — CID 99991877

IUPAC2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde
SMILESCOc1cccc(C=O)c1OCCN1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C17H25NO3/c1-13-6-4-7-14(2)18(13)10-11-21-17-15(12-19)8-5-9-16(17)20-3/h5,8-9,12-14H,4,6-7,10-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyQENPFQRUWYTOOE-KBPBESRZSA-N
MW291.39 g/mol
LogP3.15
Rot. Bonds6

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

2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde (PubChem CID 99991877) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde
PubChem CID99991877
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde
SMILESCOc1cccc(C=O)c1OCCN1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C17H25NO3/c1-13-6-4-7-14(2)18(13)10-11-21-17-15(12-19)8-5-9-16(17)20-3/h5,8-9,12-14H,4,6-7,10-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyQENPFQRUWYTOOE-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

2-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-3-methoxybenzaldehyde
CID 132649982
3-methoxy-2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]benzaldehyde
CID 7394819
2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butoxy]-3-methoxybenzaldehyde
CID 7380102
2-(2-fluoroethoxy)-3-methoxybenzaldehyde
CID 80693762
2-(cyclohexylmethoxy)-3-methoxybenzaldehyde
CID 43471351
4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde
CID 99991929
3-methoxy-2-(3-piperidin-1-ium-1-ylpropoxy)benzaldehyde
CID 2200637
3-methoxy-2-(methoxymethoxy)benzaldehyde
CID 11644081
2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]-3-methoxybenzaldehyde
CID 7380103
2-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 20985626
3-methoxy-2-[4-(4-methylpiperazin-1-yl)butoxy]benzaldehyde;oxalic acid
CID 2951012
diethyl-[3-(2-formyl-6-methoxyphenoxy)propyl]azanium
CID 2200049

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde?
The IUPAC name of 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde (CID 99991877) is 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde is COc1cccc(C=O)c1OCCN1[C@@H](C)CCC[C@@H]1C.
What is the InChIKey of 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde?
The InChIKey is QENPFQRUWYTOOE-KBPBESRZSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13-6-4-7-14(2)18(13)10-11-21-17-15(12-19)8-5-9-16(17)20-3/h5,8-9,12-14H,4,6-7,10-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde?
2-[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 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 99991877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).