5-[1-(3-ethoxyphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid

C16H17N3O4 — CID 120685225

IUPAC5-[1-(3-ethoxyphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid
SMILESCCOc1cccc(C(C)NC(=O)c2cnc(C(=O)O)cn2)c1
InChIInChI=1S/C16H17N3O4/c1-3-23-12-6-4-5-11(7-12)10(2)19-15(20)13-8-18-14(9-17-13)16(21)22/h4-10H,3H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyMDVHOTKLJSSOBL-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.06
Rot. Bonds6

About 5-[1-(3-ethoxyphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid

5-[1-(3-ethoxyphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid (PubChem CID 120685225) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 5-[1-(3-ethoxyphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(3-ethoxyphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid
PubChem CID120685225
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name5-[1-(3-ethoxyphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid
SMILESCCOc1cccc(C(C)NC(=O)c2cnc(C(=O)O)cn2)c1
InChIInChI=1S/C16H17N3O4/c1-3-23-12-6-4-5-11(7-12)10(2)19-15(20)13-8-18-14(9-17-13)16(21)22/h4-10H,3H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyMDVHOTKLJSSOBL-UHFFFAOYSA-N
XLogP2.06
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(3-ethoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 94813101
N-[1-(3-ethoxyphenyl)ethyl]-2-hydroxy-2-phenylacetamide
CID 111432554
5-[1-(4-ethylphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid
CID 120684793
3-[1-(3-ethoxyphenyl)ethyl]-1,1-diethylurea
CID 60600590
(2S)-N-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-(methylamino)propanamide
CID 125458965
cis-(1S,3R)-3-[1-(3-ethoxyphenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065439
2-acetamido-N-[1-(3-ethoxyphenyl)ethyl]acetamide
CID 75418201
N-[(1S)-1-(3-ethoxyphenyl)ethyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 97315276
trans-(1S,2S)-2-[[(1S)-1-(3-ethoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125132003
4-[1-(3-ethoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673043
N-[(1S)-1-(3-ethoxyphenyl)ethyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 95977509
3-ethoxy-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 40637184

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-ethoxyphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[1-(3-ethoxyphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid (CID 120685225) is 5-[1-(3-ethoxyphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[1-(3-ethoxyphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[1-(3-ethoxyphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid is CCOc1cccc(C(C)NC(=O)c2cnc(C(=O)O)cn2)c1.
What is the InChIKey of 5-[1-(3-ethoxyphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is MDVHOTKLJSSOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-3-23-12-6-4-5-11(7-12)10(2)19-15(20)13-8-18-14(9-17-13)16(21)22/h4-10H,3H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 5-[1-(3-ethoxyphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid?
5-[1-(3-ethoxyphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-ethoxyphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 120685225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).