5-[(3-methyl-1-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid

C17H19N3O3 — CID 120684810

IUPAC5-[(3-methyl-1-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
SMILESCC(C)CC(NC(=O)c1cnc(C(=O)O)cn1)c1ccccc1
InChIInChI=1S/C17H19N3O3/c1-11(2)8-13(12-6-4-3-5-7-12)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)
InChIKeyFENYFHINJDMWSE-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.69
Rot. Bonds6

About 5-[(3-methyl-1-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid

5-[(3-methyl-1-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 120684810) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 5-[(3-methyl-1-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methyl-1-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
PubChem CID120684810
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name5-[(3-methyl-1-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
SMILESCC(C)CC(NC(=O)c1cnc(C(=O)O)cn1)c1ccccc1
InChIInChI=1S/C17H19N3O3/c1-11(2)8-13(12-6-4-3-5-7-12)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)
InChIKeyFENYFHINJDMWSE-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methyl-1-phenylbutyl)benzamide
CID 46770250
4-amino-N-(3-methyl-1-phenylbutyl)benzamide
CID 43707132
2,4,5-trimethyl-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
CID 100710084
N-(3-methyl-1-phenylbutyl)-6-oxo-1-phenylpyridazine-3-carboxamide
CID 55581751
5-[(3-methyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120685110
5-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]pyrazine-2-carboxamide
CID 95595921
5-bromo-N-[(1R)-3-methyl-1-phenylbutyl]pyridine-3-carboxamide
CID 27853245
3,4-dimethyl-N-(3-methyl-1-phenylbutyl)benzamide
CID 133160183
N-(3-methyl-1-pyridin-3-ylbutyl)-6-oxo-1H-pyrazine-3-carboxamide
CID 91776352
(2R)-2-amino-N-(3-methyl-1-phenylbutyl)propanamide
CID 78972266
N-[(1S)-3-methyl-1-phenylbutyl]-3,3-diphenylpropanamide
CID 38003610
4-acetamido-N-(3-methyl-1-phenylbutyl)benzamide
CID 78799180

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-1-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(3-methyl-1-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid (CID 120684810) is 5-[(3-methyl-1-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(3-methyl-1-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(3-methyl-1-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid is CC(C)CC(NC(=O)c1cnc(C(=O)O)cn1)c1ccccc1.
What is the InChIKey of 5-[(3-methyl-1-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is FENYFHINJDMWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-11(2)8-13(12-6-4-3-5-7-12)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-1-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid?
5-[(3-methyl-1-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-1-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 120684810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).