5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrazine-2-carboxylic acid

C16H19N3O3 — CID 122047940

IUPAC5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrazine-2-carboxylic acid
SMILESCOc1ccc(CCC(C)Nc2cnc(C(=O)O)cn2)cc1
InChIInChI=1S/C16H19N3O3/c1-11(3-4-12-5-7-13(22-2)8-6-12)19-15-10-17-14(9-18-15)16(20)21/h5-11H,3-4H2,1-2H3,(H,18,19)(H,20,21)
InChIKeySMUKOFHFTLGBJI-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.62
Rot. Bonds7

About 5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrazine-2-carboxylic acid

5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrazine-2-carboxylic acid (PubChem CID 122047940) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrazine-2-carboxylic acid
PubChem CID122047940
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrazine-2-carboxylic acid
SMILESCOc1ccc(CCC(C)Nc2cnc(C(=O)O)cn2)cc1
InChIInChI=1S/C16H19N3O3/c1-11(3-4-12-5-7-13(22-2)8-6-12)19-15-10-17-14(9-18-15)16(20)21/h5-11H,3-4H2,1-2H3,(H,18,19)(H,20,21)
InChIKeySMUKOFHFTLGBJI-UHFFFAOYSA-N
XLogP2.62
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(4-methoxyphenyl)butan-2-ylcarbamoyl]pyrazine-2-carboxylic acid
CID 120684984
N-[2-(4-methoxyphenyl)ethyl]-5-(propan-2-ylamino)pyrazine-2-carboxamide
CID 109271398
5-[1-(dimethylamino)propan-2-ylamino]pyrazine-2-carboxylic acid
CID 82949530
5-[1-(4-propoxyphenyl)ethylamino]pyrazine-2-carboxylic acid
CID 122053445
methyl 6-(4-phenylbutan-2-ylamino)pyrazine-2-carboxylate
CID 66456714
2-amino-N-[4-(4-methoxyphenyl)butan-2-yl]acetamide
CID 119288095
5-(methylamino)-N-(4-phenylbutan-2-yl)pyrazine-2-carboxamide
CID 107375133
5-[2-(3-methoxyphenyl)ethylamino]pyrazine-2-carboxylic acid
CID 107853484
5-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]pyrazine-2-carboxamide
CID 109284888
5-[(1-hydroxy-3-methoxypropan-2-yl)amino]pyrazine-2-carboxylic acid
CID 106190134
1-[4-(4-methoxyphenyl)butan-2-yl]-3-phenylurea
CID 168974100
2-[4-(4-methoxyphenyl)butan-2-ylamino]pentanoic acid
CID 65055651

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrazine-2-carboxylic acid (CID 122047940) is 5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrazine-2-carboxylic acid is COc1ccc(CCC(C)Nc2cnc(C(=O)O)cn2)cc1.
What is the InChIKey of 5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrazine-2-carboxylic acid?
The InChIKey is SMUKOFHFTLGBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-11(3-4-12-5-7-13(22-2)8-6-12)19-15-10-17-14(9-18-15)16(20)21/h5-11H,3-4H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrazine-2-carboxylic acid?
5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrazine-2-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122047940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).