3-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanal

C16H23NO3 — CID 117444674

IUPAC3-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanal
SMILESCOc1cccc(CCC=O)c1OC1CCCN(C)C1
InChIInChI=1S/C16H23NO3/c1-17-10-4-8-14(12-17)20-16-13(7-5-11-18)6-3-9-15(16)19-2/h3,6,9,11,14H,4-5,7-8,10,12H2,1-2H3
InChIKeySFOAUMUURJJJFZ-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.30
Rot. Bonds6

About 3-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanal

3-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanal (PubChem CID 117444674) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanal.

Molecular Properties

Compound Name3-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanal
PubChem CID117444674
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanal
SMILESCOc1cccc(CCC=O)c1OC1CCCN(C)C1
InChIInChI=1S/C16H23NO3/c1-17-10-4-8-14(12-17)20-16-13(7-5-11-18)6-3-9-15(16)19-2/h3,6,9,11,14H,4-5,7-8,10,12H2,1-2H3
InChIKeySFOAUMUURJJJFZ-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

1-[[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]methyl]cyclopropan-1-ol
CID 117470886
[3-methoxy-2-(1-methylazepan-4-yl)oxyphenyl]methanamine
CID 117052051
3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanal
CID 117444677
2-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]-2-oxoacetic acid
CID 117473276
3-amino-2-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
CID 117493379
4-[[3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]methyl]piperidine
CID 117469472
2-cyclopentyloxy-1-ethyl-3-methoxybenzene
CID 90711986
1-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]-2-(methylamino)ethanol
CID 117475037
O-[2-(2-cyclobutyloxy-3-methoxyphenyl)ethyl]hydroxylamine
CID 117347185
4-[3-(2-cyclopentyloxy-3-methoxyphenyl)propyl]morpholine
CID 170870157
3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-1-methylpiperidine;hydrochloride
CID 57497626
4-[(2-cyclobutyloxy-3-methoxyphenyl)methyl]piperidine
CID 117441033

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanal?
The IUPAC name of 3-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanal (CID 117444674) is 3-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanal.
What is the SMILES notation for 3-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanal?
The canonical SMILES for 3-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanal is COc1cccc(CCC=O)c1OC1CCCN(C)C1.
What is the InChIKey of 3-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanal?
The InChIKey is SFOAUMUURJJJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-17-10-4-8-14(12-17)20-16-13(7-5-11-18)6-3-9-15(16)19-2/h3,6,9,11,14H,4-5,7-8,10,12H2,1-2H3.
What are the key properties of 3-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanal?
3-[3-methoxy-2-(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-2-(1-methylpiperidin-3-yl)oxyphenyl]propanal is sourced from PubChem (CID 117444674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).