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

C20H24N4O2 — CID 67319944

IUPAC3-[3-[6-[4-(dimethylamino)piperidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESCN(C)C1CCN(c2cncc(-c3cccc(C=CC(=O)O)c3)n2)CC1
InChIInChI=1S/C20H24N4O2/c1-23(2)17-8-10-24(11-9-17)19-14-21-13-18(22-19)16-5-3-4-15(12-16)6-7-20(25)26/h3-7,12-14,17H,8-11H2,1-2H3,(H,25,26)
InChIKeyDMFJKEIAJYYURF-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.77
Rot. Bonds5

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

3-[3-[6-[4-(dimethylamino)piperidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 67319944) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-[3-[6-[4-(dimethylamino)piperidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[6-[4-(dimethylamino)piperidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid
PubChem CID67319944
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name3-[3-[6-[4-(dimethylamino)piperidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESCN(C)C1CCN(c2cncc(-c3cccc(C=CC(=O)O)c3)n2)CC1
InChIInChI=1S/C20H24N4O2/c1-23(2)17-8-10-24(11-9-17)19-14-21-13-18(22-19)16-5-3-4-15(12-16)6-7-20(25)26/h3-7,12-14,17H,8-11H2,1-2H3,(H,25,26)
InChIKeyDMFJKEIAJYYURF-UHFFFAOYSA-N
XLogP2.77
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 67319987
(E)-3-[3-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]phenyl]prop-2-enoic acid
CID 24812225
(E)-3-[3-[6-(cyclohexylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 143631250
(E)-3-[3-[6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 24811473
(E)-3-[3-[6-[(4-aminocyclohexyl)methyl]pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 143631199
(E)-3-[3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid
CID 24812230
3-[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 67319133
3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 67318486
(E)-3-[3-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 24811688
3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 77109655
methyl-[1-[6-(3-methylphenyl)-2-pyridinyl]piperidin-4-yl]carbamic acid
CID 67130546
(2R)-1-(6-phenylpyrazin-2-yl)pyrrolidine-2-carboxylic acid
CID 122051768

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[4-(dimethylamino)piperidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[6-[4-(dimethylamino)piperidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid (CID 67319944) is 3-[3-[6-[4-(dimethylamino)piperidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[6-[4-(dimethylamino)piperidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[6-[4-(dimethylamino)piperidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid is CN(C)C1CCN(c2cncc(-c3cccc(C=CC(=O)O)c3)n2)CC1.
What is the InChIKey of 3-[3-[6-[4-(dimethylamino)piperidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is DMFJKEIAJYYURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-23(2)17-8-10-24(11-9-17)19-14-21-13-18(22-19)16-5-3-4-15(12-16)6-7-20(25)26/h3-7,12-14,17H,8-11H2,1-2H3,(H,25,26).
What are the key properties of 3-[3-[6-[4-(dimethylamino)piperidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid?
3-[3-[6-[4-(dimethylamino)piperidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 352.44 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-[4-(dimethylamino)piperidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 67319944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).