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

C19H22N4O2 — CID 67318486

IUPAC3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(-c2cncc(NCC3CCNCC3)n2)c1
InChIInChI=1S/C19H22N4O2/c24-19(25)5-4-14-2-1-3-16(10-14)17-12-21-13-18(23-17)22-11-15-6-8-20-9-7-15/h1-5,10,12-13,15,20H,6-9,11H2,(H,22,23)(H,24,25)
InChIKeyVFRBPRMMXAEXSM-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.65
Rot. Bonds6

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

3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 67318486) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
PubChem CID67318486
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(-c2cncc(NCC3CCNCC3)n2)c1
InChIInChI=1S/C19H22N4O2/c24-19(25)5-4-14-2-1-3-16(10-14)17-12-21-13-18(23-17)22-11-15-6-8-20-9-7-15/h1-5,10,12-13,15,20H,6-9,11H2,(H,22,23)(H,24,25)
InChIKeyVFRBPRMMXAEXSM-UHFFFAOYSA-N
XLogP2.65
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[6-(piperidin-4-ylmethylamino)-2-pyridinyl]phenyl]prop-2-enoic acid
CID 24812324
(E)-3-[3-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 24811688
3-[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 67319133
(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
6-[3-[(1E,3Z)-4-amino-3-hydrazinylpenta-1,3-dienyl]phenyl]-N-(piperidin-4-ylmethyl)pyridin-2-amine
CID 173470440
(E)-3-[3-[6-[(4-aminocyclohexyl)methyl]pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 143631199
3-[5-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]-3-pyridinyl]prop-2-enoic acid
CID 67320090
3-[3-[6-[4-(dimethylamino)piperidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 67319944
(E)-3-[3-[8-(cyclopropylmethylamino)imidazo[1,2-a]pyrazin-5-yl]phenyl]prop-2-enoic acid
CID 126475364
3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 67319987
(E)-3-[3-[6-[3-(dimethylamino)propylamino]-2-pyridinyl]phenyl]prop-2-enoic acid
CID 24812227

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid (CID 67318486) is 3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(-c2cncc(NCC3CCNCC3)n2)c1.
What is the InChIKey of 3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is VFRBPRMMXAEXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c24-19(25)5-4-14-2-1-3-16(10-14)17-12-21-13-18(23-17)22-11-15-6-8-20-9-7-15/h1-5,10,12-13,15,20H,6-9,11H2,(H,22,23)(H,24,25).
What are the key properties of 3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 338.41 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 67318486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).