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

C18H21N3O3 — CID 120685814

IUPAC5-[(2-ethyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
SMILESCCC(CC)(CNC(=O)c1cnc(C(=O)O)cn1)c1ccccc1
InChIInChI=1S/C18H21N3O3/c1-3-18(4-2,13-8-6-5-7-9-13)12-21-16(22)14-10-20-15(11-19-14)17(23)24/h5-11H,3-4,12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyMKAQWDWKQZKGGC-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.66
Rot. Bonds7

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

5-[(2-ethyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 120685814) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 5-[(2-ethyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-ethyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
PubChem CID120685814
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name5-[(2-ethyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
SMILESCCC(CC)(CNC(=O)c1cnc(C(=O)O)cn1)c1ccccc1
InChIInChI=1S/C18H21N3O3/c1-3-18(4-2,13-8-6-5-7-9-13)12-21-16(22)14-10-20-15(11-19-14)17(23)24/h5-11H,3-4,12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyMKAQWDWKQZKGGC-UHFFFAOYSA-N
XLogP2.66
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-(2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrazine-2-carboxylic acid
CID 120685423
N-(2-ethyl-2-phenylbutyl)-2-(methylamino)acetamide
CID 119808350
N-(2-ethyl-2-phenylbutyl)-2-(methylamino)acetamide;hydrochloride
CID 119808349
5-[(3-methyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120685110
1-amino-N-(2-ethyl-2-phenylbutyl)cyclopentane-1-carboxamide
CID 119337633
5-[(2-hydroxy-2,5-dimethylhexyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120685725
N-(2-methyl-2-phenylpropyl)-2H-triazole-4-carboxamide
CID 47338743
2-ethyl-N-methyl-2-phenylbutan-1-amine
CID 62596018
4-amino-N-(2-ethyl-2-phenylbutyl)pentanamide;hydrochloride
CID 120563575
5-[(2,2-diethyl-4-hydroxybutyl)amino]pyrazine-2-carboxylic acid
CID 122054100
5-[(4-hydroxy-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120685644
5-(2-tert-butylsulfanylethylcarbamoyl)pyrazine-2-carboxylic acid
CID 120688956

Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(2-ethyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid (CID 120685814) is 5-[(2-ethyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(2-ethyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(2-ethyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid is CCC(CC)(CNC(=O)c1cnc(C(=O)O)cn1)c1ccccc1.
What is the InChIKey of 5-[(2-ethyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is MKAQWDWKQZKGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-3-18(4-2,13-8-6-5-7-9-13)12-21-16(22)14-10-20-15(11-19-14)17(23)24/h5-11H,3-4,12H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 5-[(2-ethyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid?
5-[(2-ethyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 120685814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).