5-[[3-(2-methoxyethoxy)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid

C16H17N3O5 — CID 120688954

IUPAC5-[[3-(2-methoxyethoxy)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid
SMILESCOCCOc1cccc(CNC(=O)c2cnc(C(=O)O)cn2)c1
InChIInChI=1S/C16H17N3O5/c1-23-5-6-24-12-4-2-3-11(7-12)8-19-15(20)13-9-18-14(10-17-13)16(21)22/h2-4,7,9-10H,5-6,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyYRLLKYCOAYIUMG-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.13
Rot. Bonds8

About 5-[[3-(2-methoxyethoxy)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid

5-[[3-(2-methoxyethoxy)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid (PubChem CID 120688954) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 5-[[3-(2-methoxyethoxy)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(2-methoxyethoxy)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid
PubChem CID120688954
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name5-[[3-(2-methoxyethoxy)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid
SMILESCOCCOc1cccc(CNC(=O)c2cnc(C(=O)O)cn2)c1
InChIInChI=1S/C16H17N3O5/c1-23-5-6-24-12-4-2-3-11(7-12)8-19-15(20)13-9-18-14(10-17-13)16(21)22/h2-4,7,9-10H,5-6,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyYRLLKYCOAYIUMG-UHFFFAOYSA-N
XLogP1.13
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(3-ethoxyphenyl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 75513273
6-[(3-methoxyphenyl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 61028665
2-benzyl-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide
CID 55801218
2-(4-aminophenyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119723299
3-amino-N-[[3-(2-methoxyethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119289322
5-bromo-N-[(3-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 62954224
4-[(3-methoxyphenyl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 115730110
5-(aminomethyl)-N-[(3-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 63724046
2,5-difluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide
CID 87005454
N-[[3-(2-methoxyethoxy)phenyl]methyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 55804099
3-(2-methoxyethoxy)-N-[(5-methoxy-3-pyridinyl)methyl]benzamide
CID 126826403
N-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyrrol-1-ylbenzamide
CID 55801473

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-methoxyethoxy)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[3-(2-methoxyethoxy)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid (CID 120688954) is 5-[[3-(2-methoxyethoxy)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(2-methoxyethoxy)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[3-(2-methoxyethoxy)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid is COCCOc1cccc(CNC(=O)c2cnc(C(=O)O)cn2)c1.
What is the InChIKey of 5-[[3-(2-methoxyethoxy)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is YRLLKYCOAYIUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-23-5-6-24-12-4-2-3-11(7-12)8-19-15(20)13-9-18-14(10-17-13)16(21)22/h2-4,7,9-10H,5-6,8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-[[3-(2-methoxyethoxy)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid?
5-[[3-(2-methoxyethoxy)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 331.33 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-methoxyethoxy)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 120688954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).