4-ethoxy-3-(piperidin-1-ium-1-ylmethyl)benzaldehyde

C15H22NO2+ — CID 7446885

IUPAC4-ethoxy-3-(piperidin-1-ium-1-ylmethyl)benzaldehyde
SMILESCCOc1ccc(C=O)cc1C[NH+]1CCCCC1
InChIInChI=1S/C15H21NO2/c1-2-18-15-7-6-13(12-17)10-14(15)11-16-8-4-3-5-9-16/h6-7,10,12H,2-5,8-9,11H2,1H3/p+1
InChIKeyWOEHFCUOOYMGNF-UHFFFAOYSA-O
MW248.35 g/mol
LogP1.47
Rot. Bonds5

About 4-ethoxy-3-(piperidin-1-ium-1-ylmethyl)benzaldehyde

4-ethoxy-3-(piperidin-1-ium-1-ylmethyl)benzaldehyde (PubChem CID 7446885) has the molecular formula C15H22NO2+ and a molecular weight of 248.35 g/mol. Its IUPAC name is 4-ethoxy-3-(piperidin-1-ium-1-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name4-ethoxy-3-(piperidin-1-ium-1-ylmethyl)benzaldehyde
PubChem CID7446885
Molecular FormulaC15H22NO2+
Molecular Weight248.35 g/mol
Exact Mass248.16
IUPAC Name4-ethoxy-3-(piperidin-1-ium-1-ylmethyl)benzaldehyde
SMILESCCOc1ccc(C=O)cc1C[NH+]1CCCCC1
InChIInChI=1S/C15H21NO2/c1-2-18-15-7-6-13(12-17)10-14(15)11-16-8-4-3-5-9-16/h6-7,10,12H,2-5,8-9,11H2,1H3/p+1
InChIKeyWOEHFCUOOYMGNF-UHFFFAOYSA-O
XLogP1.47
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-ethoxy-3-(piperidin-1-ium-1-ylmethyl)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethoxy-3-ethylbenzaldehyde
CID 53410104
1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-1-ium
CID 1396641
4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)benzaldehyde
CID 4739933
3-methoxy-4-(2-piperidin-1-ium-1-ylethoxy)benzaldehyde
CID 7446860
3-ethoxy-4-(4-morpholin-4-ium-4-ylbutoxy)benzaldehyde
CID 2200126
1-[4-ethoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethanone
CID 2450170
3-[(2R)-butan-2-yl]-4-ethoxybenzaldehyde
CID 86324040
4-(2-ethoxy-4-formylphenoxy)-3-methoxybenzaldehyde
CID 174408807
3-[(4-ethoxyphenoxy)methyl]-4-(methoxymethoxy)benzaldehyde
CID 86235417
3-ethoxy-4-[6-(2-ethoxy-4-formylphenoxy)hex-3-enoxy]benzaldehyde
CID 168878587
1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium
CID 3949230
4-[3-(diethylamino)-2-methylpropoxy]-3-ethoxybenzaldehyde
CID 82037892

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-(piperidin-1-ium-1-ylmethyl)benzaldehyde?
The IUPAC name of 4-ethoxy-3-(piperidin-1-ium-1-ylmethyl)benzaldehyde (CID 7446885) is 4-ethoxy-3-(piperidin-1-ium-1-ylmethyl)benzaldehyde.
What is the SMILES notation for 4-ethoxy-3-(piperidin-1-ium-1-ylmethyl)benzaldehyde?
The canonical SMILES for 4-ethoxy-3-(piperidin-1-ium-1-ylmethyl)benzaldehyde is CCOc1ccc(C=O)cc1C[NH+]1CCCCC1.
What is the InChIKey of 4-ethoxy-3-(piperidin-1-ium-1-ylmethyl)benzaldehyde?
The InChIKey is WOEHFCUOOYMGNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21NO2/c1-2-18-15-7-6-13(12-17)10-14(15)11-16-8-4-3-5-9-16/h6-7,10,12H,2-5,8-9,11H2,1H3/p+1.
What are the key properties of 4-ethoxy-3-(piperidin-1-ium-1-ylmethyl)benzaldehyde?
4-ethoxy-3-(piperidin-1-ium-1-ylmethyl)benzaldehyde has a molecular weight of 248.35 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-(piperidin-1-ium-1-ylmethyl)benzaldehyde is sourced from PubChem (CID 7446885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).