3-[4-methoxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid

C17H23NO3 — CID 77065455

IUPAC3-[4-methoxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c(CN2CCC(C)CC2)c1
InChIInChI=1S/C17H23NO3/c1-13-7-9-18(10-8-13)12-15-11-16(21-2)5-3-14(15)4-6-17(19)20/h3-6,11,13H,7-10,12H2,1-2H3,(H,19,20)
InChIKeyJDICUZRAZXHMEA-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.02
Rot. Bonds5

About 3-[4-methoxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid

3-[4-methoxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 77065455) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[4-methoxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methoxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID77065455
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-[4-methoxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c(CN2CCC(C)CC2)c1
InChIInChI=1S/C17H23NO3/c1-13-7-9-18(10-8-13)12-15-11-16(21-2)5-3-14(15)4-6-17(19)20/h3-6,11,13H,7-10,12H2,1-2H3,(H,19,20)
InChIKeyJDICUZRAZXHMEA-UHFFFAOYSA-N
XLogP3.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-methoxy-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid
CID 77065371
3-[2-[(4-methylazepan-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77002011
3-[4-methoxy-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]prop-2-enoic acid
CID 77065342
bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine
CID 86737178
3-[4-methoxy-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 77065328
3-[4-methoxy-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid
CID 77065452
3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid
CID 77065362
3-[4-methoxy-2-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid
CID 77065375
(E)-3-[4-methoxy-2-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 65326665
3-[4-methoxy-2-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77065316
3-[2-(cyclopentylmethoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 76898220
3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77065394

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methoxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 77065455) is 3-[4-methoxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methoxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methoxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)c(CN2CCC(C)CC2)c1.
What is the InChIKey of 3-[4-methoxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is JDICUZRAZXHMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13-7-9-18(10-8-13)12-15-11-16(21-2)5-3-14(15)4-6-17(19)20/h3-6,11,13H,7-10,12H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-methoxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[4-methoxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77065455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).