(E)-3-[3-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]phenyl]prop-2-enoic acid

C21H25N3O2 — CID 24812225

IUPAC(E)-3-[3-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]phenyl]prop-2-enoic acid
SMILESCN(C)C1CCN(c2cccc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIInChI=1S/C21H25N3O2/c1-23(2)18-11-13-24(14-12-18)20-8-4-7-19(22-20)17-6-3-5-16(15-17)9-10-21(25)26/h3-10,15,18H,11-14H2,1-2H3,(H,25,26)/b10-9+
InChIKeyGXKLEWZXIOEALO-MDZDMXLPSA-N
MW351.45 g/mol
LogP3.38
Rot. Bonds5

About (E)-3-[3-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]phenyl]prop-2-enoic acid

(E)-3-[3-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]phenyl]prop-2-enoic acid (PubChem CID 24812225) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (E)-3-[3-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]phenyl]prop-2-enoic acid
PubChem CID24812225
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(E)-3-[3-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]phenyl]prop-2-enoic acid
SMILESCN(C)C1CCN(c2cccc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIInChI=1S/C21H25N3O2/c1-23(2)18-11-13-24(14-12-18)20-8-4-7-19(22-20)17-6-3-5-16(15-17)9-10-21(25)26/h3-10,15,18H,11-14H2,1-2H3,(H,25,26)/b10-9+
InChIKeyGXKLEWZXIOEALO-MDZDMXLPSA-N
XLogP3.38
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[6-[4-(dimethylamino)piperidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 67319944
3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 67319987
(E)-3-[3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid
CID 24812230
methyl-[1-[6-(3-methylphenyl)-2-pyridinyl]piperidin-4-yl]carbamic acid
CID 67130546
[1-[6-(3-carbamoylphenyl)-2-pyridinyl]piperidin-4-yl]-methylcarbamic acid
CID 67130428
(2-amino-2-oxoethyl)-[1-(6-phenyl-2-pyridinyl)piperidin-4-yl]carbamic acid
CID 67137713
3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 77109655
[1-[6-(4-acetamidophenyl)-2-pyridinyl]piperidin-4-yl]-methylcarbamic acid
CID 67130506
(E)-3-[3-[6-[3-(dimethylamino)propylamino]-2-pyridinyl]phenyl]prop-2-enoic acid
CID 24812227
(E)-3-[3-[6-(piperidin-4-ylmethylamino)-2-pyridinyl]phenyl]prop-2-enoic acid
CID 24812324
1-(6-bromo-2-pyridinyl)-N,N-dimethylpiperidin-4-amine
CID 63962583
methyl N-[1-(6-phenyl-2-pyridinyl)piperidin-4-yl]carbamate
CID 174487288

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]phenyl]prop-2-enoic acid (CID 24812225) is (E)-3-[3-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]phenyl]prop-2-enoic acid is CN(C)C1CCN(c2cccc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1.
What is the InChIKey of (E)-3-[3-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]phenyl]prop-2-enoic acid?
The InChIKey is GXKLEWZXIOEALO-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-23(2)18-11-13-24(14-12-18)20-8-4-7-19(22-20)17-6-3-5-16(15-17)9-10-21(25)26/h3-10,15,18H,11-14H2,1-2H3,(H,25,26)/b10-9+.
What are the key properties of (E)-3-[3-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]phenyl]prop-2-enoic acid has a molecular weight of 351.45 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 24812225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).