4-ethyl-3-[3-[2-(2-hydroxyphenyl)propan-2-ylamino]-2-oxopyrazin-1-yl]benzoic acid

C22H23N3O4 — CID 174617658

IUPAC4-ethyl-3-[3-[2-(2-hydroxyphenyl)propan-2-ylamino]-2-oxopyrazin-1-yl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1-n1ccnc(NC(C)(C)c2ccccc2O)c1=O
InChIInChI=1S/C22H23N3O4/c1-4-14-9-10-15(21(28)29)13-17(14)25-12-11-23-19(20(25)27)24-22(2,3)16-7-5-6-8-18(16)26/h5-13,26H,4H2,1-3H3,(H,23,24)(H,28,29)
InChIKeyQSYHTBXZNOIATA-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.55
Rot. Bonds6

About 4-ethyl-3-[3-[2-(2-hydroxyphenyl)propan-2-ylamino]-2-oxopyrazin-1-yl]benzoic acid

4-ethyl-3-[3-[2-(2-hydroxyphenyl)propan-2-ylamino]-2-oxopyrazin-1-yl]benzoic acid (PubChem CID 174617658) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-ethyl-3-[3-[2-(2-hydroxyphenyl)propan-2-ylamino]-2-oxopyrazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[3-[2-(2-hydroxyphenyl)propan-2-ylamino]-2-oxopyrazin-1-yl]benzoic acid
PubChem CID174617658
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name4-ethyl-3-[3-[2-(2-hydroxyphenyl)propan-2-ylamino]-2-oxopyrazin-1-yl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1-n1ccnc(NC(C)(C)c2ccccc2O)c1=O
InChIInChI=1S/C22H23N3O4/c1-4-14-9-10-15(21(28)29)13-17(14)25-12-11-23-19(20(25)27)24-22(2,3)16-7-5-6-8-18(16)26/h5-13,26H,4H2,1-3H3,(H,23,24)(H,28,29)
InChIKeyQSYHTBXZNOIATA-UHFFFAOYSA-N
XLogP3.55
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[3-[2-(2-hydroxyphenyl)propan-2-ylamino]-2-oxopyrazin-1-yl]benzoic acid?
The IUPAC name of 4-ethyl-3-[3-[2-(2-hydroxyphenyl)propan-2-ylamino]-2-oxopyrazin-1-yl]benzoic acid (CID 174617658) is 4-ethyl-3-[3-[2-(2-hydroxyphenyl)propan-2-ylamino]-2-oxopyrazin-1-yl]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[3-[2-(2-hydroxyphenyl)propan-2-ylamino]-2-oxopyrazin-1-yl]benzoic acid?
The canonical SMILES for 4-ethyl-3-[3-[2-(2-hydroxyphenyl)propan-2-ylamino]-2-oxopyrazin-1-yl]benzoic acid is CCc1ccc(C(=O)O)cc1-n1ccnc(NC(C)(C)c2ccccc2O)c1=O.
What is the InChIKey of 4-ethyl-3-[3-[2-(2-hydroxyphenyl)propan-2-ylamino]-2-oxopyrazin-1-yl]benzoic acid?
The InChIKey is QSYHTBXZNOIATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-4-14-9-10-15(21(28)29)13-17(14)25-12-11-23-19(20(25)27)24-22(2,3)16-7-5-6-8-18(16)26/h5-13,26H,4H2,1-3H3,(H,23,24)(H,28,29).
What are the key properties of 4-ethyl-3-[3-[2-(2-hydroxyphenyl)propan-2-ylamino]-2-oxopyrazin-1-yl]benzoic acid?
4-ethyl-3-[3-[2-(2-hydroxyphenyl)propan-2-ylamino]-2-oxopyrazin-1-yl]benzoic acid has a molecular weight of 393.44 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[3-[2-(2-hydroxyphenyl)propan-2-ylamino]-2-oxopyrazin-1-yl]benzoic acid is sourced from PubChem (CID 174617658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).