3-ethoxy-4-(4-pyrrolidin-1-ylbutan-2-yloxy)benzaldehyde

C17H25NO3 — CID 82037895

IUPAC3-ethoxy-4-(4-pyrrolidin-1-ylbutan-2-yloxy)benzaldehyde
SMILESCCOc1cc(C=O)ccc1OC(C)CCN1CCCC1
InChIInChI=1S/C17H25NO3/c1-3-20-17-12-15(13-19)6-7-16(17)21-14(2)8-11-18-9-4-5-10-18/h6-7,12-14H,3-5,8-11H2,1-2H3
InChIKeyDYJXTDDMWGVWFY-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.15
Rot. Bonds8

About 3-ethoxy-4-(4-pyrrolidin-1-ylbutan-2-yloxy)benzaldehyde

3-ethoxy-4-(4-pyrrolidin-1-ylbutan-2-yloxy)benzaldehyde (PubChem CID 82037895) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-ethoxy-4-(4-pyrrolidin-1-ylbutan-2-yloxy)benzaldehyde.

Molecular Properties

Compound Name3-ethoxy-4-(4-pyrrolidin-1-ylbutan-2-yloxy)benzaldehyde
PubChem CID82037895
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-ethoxy-4-(4-pyrrolidin-1-ylbutan-2-yloxy)benzaldehyde
SMILESCCOc1cc(C=O)ccc1OC(C)CCN1CCCC1
InChIInChI=1S/C17H25NO3/c1-3-20-17-12-15(13-19)6-7-16(17)21-14(2)8-11-18-9-4-5-10-18/h6-7,12-14H,3-5,8-11H2,1-2H3
InChIKeyDYJXTDDMWGVWFY-UHFFFAOYSA-N
XLogP3.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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'}

Analyze 3-ethoxy-4-(4-pyrrolidin-1-ylbutan-2-yloxy)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

3-(2-ethoxy-4-formylphenoxy)butanamide
CID 123605101
3-ethoxy-4-[4-[(3R)-3-methylpiperidin-1-yl]butoxy]benzaldehyde
CID 7379385
4-ethoxy-3-(1-hydroxyethoxy)benzaldehyde
CID 21404165
1-(3,4-diethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol
CID 82073667
3-ethoxy-4-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]benzaldehyde
CID 26365394
2-(2-ethoxy-4-formylphenoxy)butanoic acid
CID 64662356
3-amino-5-ethoxy-4-(2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 82057247
3-[(2S)-butan-2-yl]oxy-4-methoxybenzaldehyde
CID 28744661
N-[[3-ethoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]hydroxylamine
CID 20988948
2-(2-ethoxy-4-formylphenoxy)-N-prop-2-ynylpropanamide
CID 43112291
3-bromo-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzaldehyde
CID 22685925
N-[3-(azepan-1-yl)propyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 76858469

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(4-pyrrolidin-1-ylbutan-2-yloxy)benzaldehyde?
The IUPAC name of 3-ethoxy-4-(4-pyrrolidin-1-ylbutan-2-yloxy)benzaldehyde (CID 82037895) is 3-ethoxy-4-(4-pyrrolidin-1-ylbutan-2-yloxy)benzaldehyde.
What is the SMILES notation for 3-ethoxy-4-(4-pyrrolidin-1-ylbutan-2-yloxy)benzaldehyde?
The canonical SMILES for 3-ethoxy-4-(4-pyrrolidin-1-ylbutan-2-yloxy)benzaldehyde is CCOc1cc(C=O)ccc1OC(C)CCN1CCCC1.
What is the InChIKey of 3-ethoxy-4-(4-pyrrolidin-1-ylbutan-2-yloxy)benzaldehyde?
The InChIKey is DYJXTDDMWGVWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-20-17-12-15(13-19)6-7-16(17)21-14(2)8-11-18-9-4-5-10-18/h6-7,12-14H,3-5,8-11H2,1-2H3.
What are the key properties of 3-ethoxy-4-(4-pyrrolidin-1-ylbutan-2-yloxy)benzaldehyde?
3-ethoxy-4-(4-pyrrolidin-1-ylbutan-2-yloxy)benzaldehyde has a molecular weight of 291.39 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(4-pyrrolidin-1-ylbutan-2-yloxy)benzaldehyde is sourced from PubChem (CID 82037895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).