3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanal

C16H23NO3 — CID 117444677

IUPAC3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanal
SMILESCOc1cc(CCC=O)ccc1OC1CCCN(C)C1
InChIInChI=1S/C16H23NO3/c1-17-9-3-6-14(12-17)20-15-8-7-13(5-4-10-18)11-16(15)19-2/h7-8,10-11,14H,3-6,9,12H2,1-2H3
InChIKeyRLYHHDFLBSZQMB-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.30
Rot. Bonds6

About 3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanal

3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanal (PubChem CID 117444677) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanal.

Molecular Properties

Compound Name3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanal
PubChem CID117444677
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanal
SMILESCOc1cc(CCC=O)ccc1OC1CCCN(C)C1
InChIInChI=1S/C16H23NO3/c1-17-9-3-6-14(12-17)20-15-8-7-13(5-4-10-18)11-16(15)19-2/h7-8,10-11,14H,3-6,9,12H2,1-2H3
InChIKeyRLYHHDFLBSZQMB-UHFFFAOYSA-N
XLogP2.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.30
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

O-[2-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]ethyl]hydroxylamine
CID 117450339
3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanal
CID 117450418
3-[4-methoxy-3-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
CID 117473467
3-[4-methoxy-3-(1-methylpiperidin-3-yl)oxyphenyl]propan-1-ol
CID 117448362
4-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanoic acid
CID 117473451
3-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanal
CID 117444674
3-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanal
CID 117444459
3-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]propanal
CID 117387535
1-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]cyclopropan-1-ol
CID 117444399
4-methoxy-3-(1-methylpiperidin-3-yl)oxybenzoic acid
CID 117417074
2-[[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]piperidine
CID 117489930
3-amino-3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
CID 117493373

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanal?
The IUPAC name of 3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanal (CID 117444677) is 3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanal.
What is the SMILES notation for 3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanal?
The canonical SMILES for 3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanal is COc1cc(CCC=O)ccc1OC1CCCN(C)C1.
What is the InChIKey of 3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanal?
The InChIKey is RLYHHDFLBSZQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-17-9-3-6-14(12-17)20-15-8-7-13(5-4-10-18)11-16(15)19-2/h7-8,10-11,14H,3-6,9,12H2,1-2H3.
What are the key properties of 3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanal?
3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanal has a molecular weight of 277.36 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanal is sourced from PubChem (CID 117444677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).