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

C17H20N4O2 — CID 24811585

IUPAC(E)-3-[3-[6-(4-aminobutylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESNCCCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C17H20N4O2/c18-8-1-2-9-20-16-12-19-11-15(21-16)14-5-3-4-13(10-14)6-7-17(22)23/h3-7,10-12H,1-2,8-9,18H2,(H,20,21)(H,22,23)/b7-6+
InChIKeyKCXFEPOPVGRWEO-VOTSOKGWSA-N
MW312.37 g/mol
LogP2.39
Rot. Bonds8

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

(E)-3-[3-[6-(4-aminobutylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 24811585) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (E)-3-[3-[6-(4-aminobutylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[6-(4-aminobutylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
PubChem CID24811585
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(E)-3-[3-[6-(4-aminobutylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESNCCCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C17H20N4O2/c18-8-1-2-9-20-16-12-19-11-15(21-16)14-5-3-4-13(10-14)6-7-17(22)23/h3-7,10-12H,1-2,8-9,18H2,(H,20,21)(H,22,23)/b7-6+
InChIKeyKCXFEPOPVGRWEO-VOTSOKGWSA-N
XLogP2.39
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-aminobutylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[6-(4-aminobutylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid (CID 24811585) is (E)-3-[3-[6-(4-aminobutylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[6-(4-aminobutylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[6-(4-aminobutylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid is NCCCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1.
What is the InChIKey of (E)-3-[3-[6-(4-aminobutylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is KCXFEPOPVGRWEO-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H20N4O2/c18-8-1-2-9-20-16-12-19-11-15(21-16)14-5-3-4-13(10-14)6-7-17(22)23/h3-7,10-12H,1-2,8-9,18H2,(H,20,21)(H,22,23)/b7-6+.
What are the key properties of (E)-3-[3-[6-(4-aminobutylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[6-(4-aminobutylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 312.37 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-(4-aminobutylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 24811585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).