N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-hydroxyethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide

C22H23ClN6O3 — CID 10895707

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-hydroxyethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCO)c2=O)cc1
InChIInChI=1S/C22H23ClN6O3/c23-19-18(15-4-2-1-3-5-15)29(22(32)21(28-19)26-10-11-30)13-17(31)27-12-14-6-8-16(9-7-14)20(24)25/h1-9,30H,10-13H2,(H3,24,25)(H,26,28)(H,27,31)
InChIKeyVJGJLSAOJICPME-UHFFFAOYSA-N
MW454.92 g/mol
LogP1.57
Rot. Bonds9

About N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-hydroxyethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide

N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-hydroxyethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide (PubChem CID 10895707) has the molecular formula C22H23ClN6O3 and a molecular weight of 454.92 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-hydroxyethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-hydroxyethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
PubChem CID10895707
Molecular FormulaC22H23ClN6O3
Molecular Weight454.92 g/mol
Exact Mass454.15
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-hydroxyethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCO)c2=O)cc1
InChIInChI=1S/C22H23ClN6O3/c23-19-18(15-4-2-1-3-5-15)29(22(32)21(28-19)26-10-11-30)13-17(31)27-12-14-6-8-16(9-7-14)20(24)25/h1-9,30H,10-13H2,(H3,24,25)(H,26,28)(H,27,31)
InChIKeyVJGJLSAOJICPME-UHFFFAOYSA-N
XLogP1.57
TPSA146.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-carbamimidoylphenyl)methyl]-2-{2-oxo-6-phenyl-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl}acetamide
CID 9934869
2-[6-(3-aminophenyl)-5-chloro-2-oxo-3-(propan-2-ylamino)-1,2-dihydropyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 11016112
2-{3-[(4-aminobutyl)amino]-5-chloro-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl}-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 11049137
N-[(4-carbamimidoylphenyl)methyl]-2-{5-chloro-3-[(3-hydroxypropyl)amino]-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl}acetamide
CID 11070689
2-{3-[(3-aminopropyl)amino]-5-chloro-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl}-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 11081135
2-[6-(3-aminophenyl)-5-chloro-3-(cyclobutylamino)-2-oxo-1,2-dihydropyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10073864
N-[(4-carbamimidoylphenyl)methyl]-2-{5-chloro-3-[(2-methoxyethyl)amino]-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl}acetamide
CID 10863632
N-[(4-carbamimidoylphenyl)methyl]-2-{5-chloro-6-methyl-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl}acetamide
CID 10917410
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(2-methylphenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide
CID 10951552
N-[(4-carbamimidoylphenyl)methyl]-2-{5-chloro-3-[(4-hydroxybutyl)amino]-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl}acetamide
CID 10961900
N-[(4-carbamimidoylphenyl)methyl]-2-{5-chloro-6-ethyl-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl}acetamide
CID 10972679
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(4-fluorophenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide
CID 10973478

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-hydroxyethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-hydroxyethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide (CID 10895707) is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-hydroxyethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-hydroxyethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-hydroxyethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCO)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-hydroxyethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide?
The InChIKey is VJGJLSAOJICPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O3/c23-19-18(15-4-2-1-3-5-15)29(22(32)21(28-19)26-10-11-30)13-17(31)27-12-14-6-8-16(9-7-14)20(24)25/h1-9,30H,10-13H2,(H3,24,25)(H,26,28)(H,27,31).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-hydroxyethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-hydroxyethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide has a molecular weight of 454.92 g/mol, XLogP of 1.57, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-hydroxyethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide is sourced from PubChem (CID 10895707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).