5-[(3-methyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid

C17H19N3O3 — CID 120685110

IUPAC5-[(3-methyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
SMILESCC(C)C(CNC(=O)c1cnc(C(=O)O)cn1)c1ccccc1
InChIInChI=1S/C17H19N3O3/c1-11(2)13(12-6-4-3-5-7-12)8-20-16(21)14-9-19-15(10-18-14)17(22)23/h3-7,9-11,13H,8H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyLGYUWXIEUUOXIR-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.34
Rot. Bonds6

About 5-[(3-methyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid

5-[(3-methyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 120685110) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 5-[(3-methyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
PubChem CID120685110
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name5-[(3-methyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
SMILESCC(C)C(CNC(=O)c1cnc(C(=O)O)cn1)c1ccccc1
InChIInChI=1S/C17H19N3O3/c1-11(2)13(12-6-4-3-5-7-12)8-20-16(21)14-9-19-15(10-18-14)17(22)23/h3-7,9-11,13H,8H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyLGYUWXIEUUOXIR-UHFFFAOYSA-N
XLogP2.34
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-hydroxy-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120685644
5-methyl-N-(2-phenylpropyl)pyrazine-2-carboxamide
CID 18209356
1-methyl-N-(3-methyl-2-phenylbutyl)pyrazole-4-carboxamide
CID 86981269
5-[(4-hydroxy-2-methylpentyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120685745
5-[(3-methyl-1-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120684810
5-[2-(4-methylphenoxy)propylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685028
5-chloro-N-[2-(dimethylamino)-2-phenylethyl]pyrazine-2-carboxamide
CID 103817041
2-methyl-3-(methylamino)-N-(3-methyl-2-phenylbutyl)propanamide
CID 119732056
2-amino-N-(3-methyl-2-phenylbutyl)acetamide;hydrochloride
CID 119294102
3-methoxy-4-methyl-N-(3-methyl-2-phenylbutyl)benzamide
CID 46441342
3-ethoxy-4-methoxy-N-(3-methyl-2-phenylbutyl)benzamide
CID 46433040
N-[(2R)-2-phenylpropyl]pyridine-2-carboxamide
CID 9302014

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(3-methyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid (CID 120685110) is 5-[(3-methyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(3-methyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(3-methyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid is CC(C)C(CNC(=O)c1cnc(C(=O)O)cn1)c1ccccc1.
What is the InChIKey of 5-[(3-methyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is LGYUWXIEUUOXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-11(2)13(12-6-4-3-5-7-12)8-20-16(21)14-9-19-15(10-18-14)17(22)23/h3-7,9-11,13H,8H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 5-[(3-methyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid?
5-[(3-methyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 120685110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).