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

C19H22N4O2 — CID 24811474

IUPAC(E)-3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-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)/b5-4+
InChIKeyVFRBPRMMXAEXSM-SNAWJCMRSA-N
MW338.41 g/mol
LogP2.65
Rot. Bonds6

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

(E)-3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 24811474) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (E)-3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
PubChem CID24811474
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name(E)-3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-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)/b5-4+
InChIKeyVFRBPRMMXAEXSM-SNAWJCMRSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid (CID 24811474) is (E)-3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2cncc(NCC3CCNCC3)n2)c1.
What is the InChIKey of (E)-3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is VFRBPRMMXAEXSM-SNAWJCMRSA-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)/b5-4+.
What are the key properties of (E)-3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
(E)-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 (E)-3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 24811474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).