N-[(4-carbamimidoylphenyl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide

C23H26N6O2 — CID 10273521

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(C)cnc(NCCc3ccccc3)c2=O)cc1
InChIInChI=1S/C23H26N6O2/c1-16-13-28-22(26-12-11-17-5-3-2-4-6-17)23(31)29(16)15-20(30)27-14-18-7-9-19(10-8-18)21(24)25/h2-10,13H,11-12,14-15H2,1H3,(H3,24,25)(H,26,28)(H,27,30)
InChIKeyJRTPDLNQKBRBAZ-UHFFFAOYSA-N
MW418.50 g/mol
LogP1.81
Rot. Bonds9

About N-[(4-carbamimidoylphenyl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide

N-[(4-carbamimidoylphenyl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide (PubChem CID 10273521) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide
PubChem CID10273521
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(C)cnc(NCCc3ccccc3)c2=O)cc1
InChIInChI=1S/C23H26N6O2/c1-16-13-28-22(26-12-11-17-5-3-2-4-6-17)23(31)29(16)15-20(30)27-14-18-7-9-19(10-8-18)21(24)25/h2-10,13H,11-12,14-15H2,1H3,(H3,24,25)(H,26,28)(H,27,30)
InChIKeyJRTPDLNQKBRBAZ-UHFFFAOYSA-N
XLogP1.81
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide (CID 10273521) is N-[(4-carbamimidoylphenyl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(C)cnc(NCCc3ccccc3)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The InChIKey is JRTPDLNQKBRBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-16-13-28-22(26-12-11-17-5-3-2-4-6-17)23(31)29(16)15-20(30)27-14-18-7-9-19(10-8-18)21(24)25/h2-10,13H,11-12,14-15H2,1H3,(H3,24,25)(H,26,28)(H,27,30).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide has a molecular weight of 418.50 g/mol, XLogP of 1.81, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide is sourced from PubChem (CID 10273521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).