3-ethoxy-4-[4-[(3R)-3-methylpiperidin-1-yl]butoxy]benzaldehyde

C19H29NO3 — CID 7379385

IUPAC3-ethoxy-4-[4-[(3R)-3-methylpiperidin-1-yl]butoxy]benzaldehyde
SMILESCCOc1cc(C=O)ccc1OCCCCN1CCC[C@@H](C)C1
InChIInChI=1S/C19H29NO3/c1-3-22-19-13-17(15-21)8-9-18(19)23-12-5-4-10-20-11-6-7-16(2)14-20/h8-9,13,15-16H,3-7,10-12,14H2,1-2H3/t16-/m1/s1
InChIKeyHXARIUNNYOFFKL-MRXNPFEDSA-N
MW319.45 g/mol
LogP3.79
Rot. Bonds9

About 3-ethoxy-4-[4-[(3R)-3-methylpiperidin-1-yl]butoxy]benzaldehyde

3-ethoxy-4-[4-[(3R)-3-methylpiperidin-1-yl]butoxy]benzaldehyde (PubChem CID 7379385) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-ethoxy-4-[4-[(3R)-3-methylpiperidin-1-yl]butoxy]benzaldehyde.

Molecular Properties

Compound Name3-ethoxy-4-[4-[(3R)-3-methylpiperidin-1-yl]butoxy]benzaldehyde
PubChem CID7379385
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name3-ethoxy-4-[4-[(3R)-3-methylpiperidin-1-yl]butoxy]benzaldehyde
SMILESCCOc1cc(C=O)ccc1OCCCCN1CCC[C@@H](C)C1
InChIInChI=1S/C19H29NO3/c1-3-22-19-13-17(15-21)8-9-18(19)23-12-5-4-10-20-11-6-7-16(2)14-20/h8-9,13,15-16H,3-7,10-12,14H2,1-2H3/t16-/m1/s1
InChIKeyHXARIUNNYOFFKL-MRXNPFEDSA-N
XLogP3.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.79
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

(3S)-1-[3-(2-ethoxyphenoxy)propyl]-3-methylpiperidine
CID 2300052
4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride
CID 2994240
3-ethoxy-4-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]benzaldehyde
CID 26365394
2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzaldehyde
CID 7379356
4-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7379881
3-ethoxy-4-(3-methylsulfanylpropoxy)benzaldehyde
CID 115650903
3-ethoxy-4-(4-pyrrolidin-1-ylbutan-2-yloxy)benzaldehyde
CID 82037895
4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294025
4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294026
2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid
CID 40801831
3-ethoxy-4-[6-(2-ethoxy-4-formylphenoxy)hex-3-enoxy]benzaldehyde
CID 168878587
(3S)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-methylpiperidine
CID 2182848

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[4-[(3R)-3-methylpiperidin-1-yl]butoxy]benzaldehyde?
The IUPAC name of 3-ethoxy-4-[4-[(3R)-3-methylpiperidin-1-yl]butoxy]benzaldehyde (CID 7379385) is 3-ethoxy-4-[4-[(3R)-3-methylpiperidin-1-yl]butoxy]benzaldehyde.
What is the SMILES notation for 3-ethoxy-4-[4-[(3R)-3-methylpiperidin-1-yl]butoxy]benzaldehyde?
The canonical SMILES for 3-ethoxy-4-[4-[(3R)-3-methylpiperidin-1-yl]butoxy]benzaldehyde is CCOc1cc(C=O)ccc1OCCCCN1CCC[C@@H](C)C1.
What is the InChIKey of 3-ethoxy-4-[4-[(3R)-3-methylpiperidin-1-yl]butoxy]benzaldehyde?
The InChIKey is HXARIUNNYOFFKL-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H29NO3/c1-3-22-19-13-17(15-21)8-9-18(19)23-12-5-4-10-20-11-6-7-16(2)14-20/h8-9,13,15-16H,3-7,10-12,14H2,1-2H3/t16-/m1/s1.
What are the key properties of 3-ethoxy-4-[4-[(3R)-3-methylpiperidin-1-yl]butoxy]benzaldehyde?
3-ethoxy-4-[4-[(3R)-3-methylpiperidin-1-yl]butoxy]benzaldehyde has a molecular weight of 319.45 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[4-[(3R)-3-methylpiperidin-1-yl]butoxy]benzaldehyde is sourced from PubChem (CID 7379385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).