5-[3-(3-ethoxy-4-methoxyphenyl)propylamino]pyrazine-2-carboxylic acid

C17H21N3O4 — CID 122053887

IUPAC5-[3-(3-ethoxy-4-methoxyphenyl)propylamino]pyrazine-2-carboxylic acid
SMILESCCOc1cc(CCCNc2cnc(C(=O)O)cn2)ccc1OC
InChIInChI=1S/C17H21N3O4/c1-3-24-15-9-12(6-7-14(15)23-2)5-4-8-18-16-11-19-13(10-20-16)17(21)22/h6-7,9-11H,3-5,8H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyNIVWMQWTBZVGOV-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.63
Rot. Bonds9

About 5-[3-(3-ethoxy-4-methoxyphenyl)propylamino]pyrazine-2-carboxylic acid

5-[3-(3-ethoxy-4-methoxyphenyl)propylamino]pyrazine-2-carboxylic acid (PubChem CID 122053887) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 5-[3-(3-ethoxy-4-methoxyphenyl)propylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(3-ethoxy-4-methoxyphenyl)propylamino]pyrazine-2-carboxylic acid
PubChem CID122053887
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name5-[3-(3-ethoxy-4-methoxyphenyl)propylamino]pyrazine-2-carboxylic acid
SMILESCCOc1cc(CCCNc2cnc(C(=O)O)cn2)ccc1OC
InChIInChI=1S/C17H21N3O4/c1-3-24-15-9-12(6-7-14(15)23-2)5-4-8-18-16-11-19-13(10-20-16)17(21)22/h6-7,9-11H,3-5,8H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyNIVWMQWTBZVGOV-UHFFFAOYSA-N
XLogP2.63
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(3,4-dimethoxyphenyl)propylamino]pyrazine-2-carboxylic acid
CID 122053296
5-[2-(3-methoxy-4-methylphenyl)ethylamino]pyrazine-2-carboxylic acid
CID 122053945
5-[2-(3,4-dimethoxyphenyl)ethylamino]-N,N-diethylpyrazine-2-carboxamide
CID 109285752
[5-[2-(3,4-dimethoxyphenyl)ethylamino]pyrazin-2-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109278454
5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]pyrazine-2-carboxylic acid
CID 122047818
5-[2-(3-methoxyphenyl)ethylamino]pyrazine-2-carboxylic acid
CID 107853484
5-[2-(3,4-dimethoxyphenyl)ethylamino]-N-methyl-N-phenylpyrazine-2-carboxamide
CID 109285764
2-(3-ethoxy-4-methoxyphenyl)ethylcarbamic acid
CID 16638088
5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid
CID 122047842
5-[(3,4-dimethoxyphenyl)methylamino]-N-propylpyrazine-2-carboxamide
CID 109270813
2-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-phenylpropanamide
CID 120592359
cis-(1S,2R)-2-[3-(3-ethoxy-4-methoxyphenyl)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125150507

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-ethoxy-4-methoxyphenyl)propylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[3-(3-ethoxy-4-methoxyphenyl)propylamino]pyrazine-2-carboxylic acid (CID 122053887) is 5-[3-(3-ethoxy-4-methoxyphenyl)propylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[3-(3-ethoxy-4-methoxyphenyl)propylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[3-(3-ethoxy-4-methoxyphenyl)propylamino]pyrazine-2-carboxylic acid is CCOc1cc(CCCNc2cnc(C(=O)O)cn2)ccc1OC.
What is the InChIKey of 5-[3-(3-ethoxy-4-methoxyphenyl)propylamino]pyrazine-2-carboxylic acid?
The InChIKey is NIVWMQWTBZVGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-3-24-15-9-12(6-7-14(15)23-2)5-4-8-18-16-11-19-13(10-20-16)17(21)22/h6-7,9-11H,3-5,8H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 5-[3-(3-ethoxy-4-methoxyphenyl)propylamino]pyrazine-2-carboxylic acid?
5-[3-(3-ethoxy-4-methoxyphenyl)propylamino]pyrazine-2-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-ethoxy-4-methoxyphenyl)propylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122053887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).