3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid

C17H24N2O2 — CID 77109655

IUPAC3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
SMILESCN(C)C1CCCN(Cc2cccc(C=CC(=O)O)c2)C1
InChIInChI=1S/C17H24N2O2/c1-18(2)16-7-4-10-19(13-16)12-15-6-3-5-14(11-15)8-9-17(20)21/h3,5-6,8-9,11,16H,4,7,10,12-13H2,1-2H3,(H,20,21)
InChIKeyGTTBWNUHHMEQFA-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.31
Rot. Bonds5

About 3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid

3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid (PubChem CID 77109655) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
PubChem CID77109655
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
SMILESCN(C)C1CCCN(Cc2cccc(C=CC(=O)O)c2)C1
InChIInChI=1S/C17H24N2O2/c1-18(2)16-7-4-10-19(13-16)12-15-6-3-5-14(11-15)8-9-17(20)21/h3,5-6,8-9,11,16H,4,7,10,12-13H2,1-2H3,(H,20,21)
InChIKeyGTTBWNUHHMEQFA-UHFFFAOYSA-N
XLogP2.31
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
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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Related Compounds

3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909541
(E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 103537617
3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76908171
3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909479
3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenol
CID 82980094
3-[3-[[cyclopentyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908588
(E)-N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-3-yl)-3-phenylprop-2-enamide
CID 11375032
(3S)-1-[(3-cyclopentyloxyphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 99959391
(E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
CID 116637206
3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 67319987
3-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974929
1-[(3-methylphenyl)methyl]piperidin-3-ol
CID 23792038

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid (CID 77109655) is 3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid is CN(C)C1CCCN(Cc2cccc(C=CC(=O)O)c2)C1.
What is the InChIKey of 3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is GTTBWNUHHMEQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-18(2)16-7-4-10-19(13-16)12-15-6-3-5-14(11-15)8-9-17(20)21/h3,5-6,8-9,11,16H,4,7,10,12-13H2,1-2H3,(H,20,21).
What are the key properties of 3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid?
3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 288.39 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77109655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).