2-[[(3R)-1-(3-bromo-2-ethoxybenzoyl)piperidin-3-yl]methoxy]-6-hydroxybenzaldehyde

C22H24BrNO5 — CID 146464609

IUPAC2-[[(3R)-1-(3-bromo-2-ethoxybenzoyl)piperidin-3-yl]methoxy]-6-hydroxybenzaldehyde
SMILESCCOc1c(Br)cccc1C(=O)N1CCC[C@@H](COc2cccc(O)c2C=O)C1
InChIInChI=1S/C22H24BrNO5/c1-2-28-21-16(7-3-8-18(21)23)22(27)24-11-5-6-15(12-24)14-29-20-10-4-9-19(26)17(20)13-25/h3-4,7-10,13,15,26H,2,5-6,11-12,14H2,1H3/t15-/m1/s1
InChIKeyLZDRXGDURBTKPG-OAHLLOKOSA-N
MW462.34 g/mol
LogP4.30
Rot. Bonds7

About 2-[[(3R)-1-(3-bromo-2-ethoxybenzoyl)piperidin-3-yl]methoxy]-6-hydroxybenzaldehyde

2-[[(3R)-1-(3-bromo-2-ethoxybenzoyl)piperidin-3-yl]methoxy]-6-hydroxybenzaldehyde (PubChem CID 146464609) has the molecular formula C22H24BrNO5 and a molecular weight of 462.34 g/mol. Its IUPAC name is 2-[[(3R)-1-(3-bromo-2-ethoxybenzoyl)piperidin-3-yl]methoxy]-6-hydroxybenzaldehyde.

Molecular Properties

Compound Name2-[[(3R)-1-(3-bromo-2-ethoxybenzoyl)piperidin-3-yl]methoxy]-6-hydroxybenzaldehyde
PubChem CID146464609
Molecular FormulaC22H24BrNO5
Molecular Weight462.34 g/mol
Exact Mass461.08
IUPAC Name2-[[(3R)-1-(3-bromo-2-ethoxybenzoyl)piperidin-3-yl]methoxy]-6-hydroxybenzaldehyde
SMILESCCOc1c(Br)cccc1C(=O)N1CCC[C@@H](COc2cccc(O)c2C=O)C1
InChIInChI=1S/C22H24BrNO5/c1-2-28-21-16(7-3-8-18(21)23)22(27)24-11-5-6-15(12-24)14-29-20-10-4-9-19(26)17(20)13-25/h3-4,7-10,13,15,26H,2,5-6,11-12,14H2,1H3/t15-/m1/s1
InChIKeyLZDRXGDURBTKPG-OAHLLOKOSA-N
XLogP4.30
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-2-ethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 146464564
[3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 80661384
[3-(2-chloroethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 63395748
(2-bromo-3-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 113339182
(3-amino-2-ethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211675
methyl 1-(2-ethoxybenzoyl)piperidine-3-carboxylate
CID 78919045
2-[3-(methoxymethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 106588207
(2-bromo-3-pyridinyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103752797
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 120727463
[(3R)-3-aminopiperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 124623012
(2-fluoro-3-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103765514
(2-chlorophenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
CID 110602773

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-(3-bromo-2-ethoxybenzoyl)piperidin-3-yl]methoxy]-6-hydroxybenzaldehyde?
The IUPAC name of 2-[[(3R)-1-(3-bromo-2-ethoxybenzoyl)piperidin-3-yl]methoxy]-6-hydroxybenzaldehyde (CID 146464609) is 2-[[(3R)-1-(3-bromo-2-ethoxybenzoyl)piperidin-3-yl]methoxy]-6-hydroxybenzaldehyde.
What is the SMILES notation for 2-[[(3R)-1-(3-bromo-2-ethoxybenzoyl)piperidin-3-yl]methoxy]-6-hydroxybenzaldehyde?
The canonical SMILES for 2-[[(3R)-1-(3-bromo-2-ethoxybenzoyl)piperidin-3-yl]methoxy]-6-hydroxybenzaldehyde is CCOc1c(Br)cccc1C(=O)N1CCC[C@@H](COc2cccc(O)c2C=O)C1.
What is the InChIKey of 2-[[(3R)-1-(3-bromo-2-ethoxybenzoyl)piperidin-3-yl]methoxy]-6-hydroxybenzaldehyde?
The InChIKey is LZDRXGDURBTKPG-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24BrNO5/c1-2-28-21-16(7-3-8-18(21)23)22(27)24-11-5-6-15(12-24)14-29-20-10-4-9-19(26)17(20)13-25/h3-4,7-10,13,15,26H,2,5-6,11-12,14H2,1H3/t15-/m1/s1.
What are the key properties of 2-[[(3R)-1-(3-bromo-2-ethoxybenzoyl)piperidin-3-yl]methoxy]-6-hydroxybenzaldehyde?
2-[[(3R)-1-(3-bromo-2-ethoxybenzoyl)piperidin-3-yl]methoxy]-6-hydroxybenzaldehyde has a molecular weight of 462.34 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-(3-bromo-2-ethoxybenzoyl)piperidin-3-yl]methoxy]-6-hydroxybenzaldehyde is sourced from PubChem (CID 146464609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).