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

C17H19N3O3 — CID 24811691

IUPAC(E)-3-[3-[6-(3-methoxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESCOCCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C17H19N3O3/c1-23-9-3-8-19-16-12-18-11-15(20-16)14-5-2-4-13(10-14)6-7-17(21)22/h2,4-7,10-12H,3,8-9H2,1H3,(H,19,20)(H,21,22)/b7-6+
InChIKeyUOTWZVLZNWFPOS-VOTSOKGWSA-N
MW313.36 g/mol
LogP2.69
Rot. Bonds8

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

(E)-3-[3-[6-(3-methoxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 24811691) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (E)-3-[3-[6-(3-methoxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[6-(3-methoxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
PubChem CID24811691
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(E)-3-[3-[6-(3-methoxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESCOCCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C17H19N3O3/c1-23-9-3-8-19-16-12-18-11-15(20-16)14-5-2-4-13(10-14)6-7-17(21)22/h2,4-7,10-12H,3,8-9H2,1H3,(H,19,20)(H,21,22)/b7-6+
InChIKeyUOTWZVLZNWFPOS-VOTSOKGWSA-N
XLogP2.69
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
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-(3-methoxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[6-(3-methoxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid (CID 24811691) is (E)-3-[3-[6-(3-methoxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[6-(3-methoxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[6-(3-methoxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid is COCCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1.
What is the InChIKey of (E)-3-[3-[6-(3-methoxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is UOTWZVLZNWFPOS-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-23-9-3-8-19-16-12-18-11-15(20-16)14-5-2-4-13(10-14)6-7-17(21)22/h2,4-7,10-12H,3,8-9H2,1H3,(H,19,20)(H,21,22)/b7-6+.
What are the key properties of (E)-3-[3-[6-(3-methoxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[6-(3-methoxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 313.36 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-(3-methoxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 24811691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).