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

C16H21NO2 — CID 76936659

IUPAC3-[2-methyl-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
SMILESCc1cc(N2CCCCC2C)ccc1C=CC(=O)O
InChIInChI=1S/C16H21NO2/c1-12-11-15(17-10-4-3-5-13(17)2)8-6-14(12)7-9-16(18)19/h6-9,11,13H,3-5,10H2,1-2H3,(H,18,19)
InChIKeyHIMUKJSLLPIFCK-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.47
Rot. Bonds3

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

3-[2-methyl-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 76936659) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[2-methyl-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
PubChem CID76936659
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-[2-methyl-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
SMILESCc1cc(N2CCCCC2C)ccc1C=CC(=O)O
InChIInChI=1S/C16H21NO2/c1-12-11-15(17-10-4-3-5-13(17)2)8-6-14(12)7-9-16(18)19/h6-9,11,13H,3-5,10H2,1-2H3,(H,18,19)
InChIKeyHIMUKJSLLPIFCK-UHFFFAOYSA-N
XLogP3.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-methyl-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid (CID 76936659) is 3-[2-methyl-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-methyl-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-methyl-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid is Cc1cc(N2CCCCC2C)ccc1C=CC(=O)O.
What is the InChIKey of 3-[2-methyl-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is HIMUKJSLLPIFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12-11-15(17-10-4-3-5-13(17)2)8-6-14(12)7-9-16(18)19/h6-9,11,13H,3-5,10H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-methyl-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid?
3-[2-methyl-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 259.35 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76936659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).