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

C16H22N2O2 — CID 76946378

IUPAC3-[2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid
SMILESCN1CCCC(N(C)c2ccccc2C=CC(=O)O)C1
InChIInChI=1S/C16H22N2O2/c1-17-11-5-7-14(12-17)18(2)15-8-4-3-6-13(15)9-10-16(19)20/h3-4,6,8-10,14H,5,7,11-12H2,1-2H3,(H,19,20)
InChIKeyOPYRGHBHRXYMCD-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.31
Rot. Bonds4

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

3-[2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid (PubChem CID 76946378) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid
PubChem CID76946378
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid
SMILESCN1CCCC(N(C)c2ccccc2C=CC(=O)O)C1
InChIInChI=1S/C16H22N2O2/c1-17-11-5-7-14(12-17)18(2)15-8-4-3-6-13(15)9-10-16(19)20/h3-4,6,8-10,14H,5,7,11-12H2,1-2H3,(H,19,20)
InChIKeyOPYRGHBHRXYMCD-UHFFFAOYSA-N
XLogP2.31
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid (CID 76946378) is 3-[2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid is CN1CCCC(N(C)c2ccccc2C=CC(=O)O)C1.
What is the InChIKey of 3-[2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid?
The InChIKey is OPYRGHBHRXYMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-17-11-5-7-14(12-17)18(2)15-8-4-3-6-13(15)9-10-16(19)20/h3-4,6,8-10,14H,5,7,11-12H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid?
3-[2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid has a molecular weight of 274.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76946378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).