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

C16H21BrN2O2 — CID 76946389

IUPAC3-[4-bromo-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid
SMILESCN1CCCC(N(C)c2cc(Br)ccc2C=CC(=O)O)C1
InChIInChI=1S/C16H21BrN2O2/c1-18-9-3-4-14(11-18)19(2)15-10-13(17)7-5-12(15)6-8-16(20)21/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,20,21)
InChIKeyFPDSOMGAPSAXOA-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.08
Rot. Bonds4

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

3-[4-bromo-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid (PubChem CID 76946389) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 3-[4-bromo-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-bromo-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid
PubChem CID76946389
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name3-[4-bromo-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid
SMILESCN1CCCC(N(C)c2cc(Br)ccc2C=CC(=O)O)C1
InChIInChI=1S/C16H21BrN2O2/c1-18-9-3-4-14(11-18)19(2)15-10-13(17)7-5-12(15)6-8-16(20)21/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,20,21)
InChIKeyFPDSOMGAPSAXOA-UHFFFAOYSA-N
XLogP3.08
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.08
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-[2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid
CID 76946378
3-[4-bromo-2-[methyl-(4-methylcyclohexyl)amino]phenyl]prop-2-enoic acid
CID 76997910
(E)-3-[4-bromo-2-[cyclobutylmethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 62859731
N-[2-(1-aminoethyl)-5-bromophenyl]-N,1-dimethylpiperidin-3-amine
CID 82968010
N-[2-(2-aminoethyl)-5-bromophenyl]-N,1-dimethylpiperidin-3-amine
CID 63782253
3-[2-[methyl-(1-methylpiperidin-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017975
2-[methyl-(1-methylpiperidin-3-yl)amino]benzaldehyde
CID 55084333
(E)-3-[4-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]prop-2-enoic acid
CID 114858481
(E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid
CID 43265191
N-[4-bromo-2-[1-(ethylamino)ethyl]phenyl]-N,1-dimethylpiperidin-3-amine
CID 82955224
2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid
CID 62547322
3-(5-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 57367608

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-bromo-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid (CID 76946389) is 3-[4-bromo-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-bromo-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-bromo-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid is CN1CCCC(N(C)c2cc(Br)ccc2C=CC(=O)O)C1.
What is the InChIKey of 3-[4-bromo-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid?
The InChIKey is FPDSOMGAPSAXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-18-9-3-4-14(11-18)19(2)15-10-13(17)7-5-12(15)6-8-16(20)21/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,20,21).
What are the key properties of 3-[4-bromo-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid?
3-[4-bromo-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid has a molecular weight of 353.26 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76946389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).