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

C23H25ClN6O3 — CID 11070689

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(3-hydroxypropylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCCO)c2=O)cc1
InChIInChI=1S/C23H25ClN6O3/c24-20-19(16-5-2-1-3-6-16)30(23(33)22(29-20)27-11-4-12-31)14-18(32)28-13-15-7-9-17(10-8-15)21(25)26/h1-3,5-10,31H,4,11-14H2,(H3,25,26)(H,27,29)(H,28,32)
InChIKeyHPWQKHZZVGFCKW-UHFFFAOYSA-N
MW468.95 g/mol
LogP1.96
Rot. Bonds10

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

N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(3-hydroxypropylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide (PubChem CID 11070689) has the molecular formula C23H25ClN6O3 and a molecular weight of 468.95 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(3-hydroxypropylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(3-hydroxypropylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
PubChem CID11070689
Molecular FormulaC23H25ClN6O3
Molecular Weight468.95 g/mol
Exact Mass468.17
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(3-hydroxypropylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCCO)c2=O)cc1
InChIInChI=1S/C23H25ClN6O3/c24-20-19(16-5-2-1-3-6-16)30(23(33)22(29-20)27-11-4-12-31)14-18(32)28-13-15-7-9-17(10-8-15)21(25)26/h1-3,5-10,31H,4,11-14H2,(H3,25,26)(H,27,29)(H,28,32)
InChIKeyHPWQKHZZVGFCKW-UHFFFAOYSA-N
XLogP1.96
TPSA146.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.95
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
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-3-[(2-hydroxyethyl)amino]-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl}acetamide
CID 10895707
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-(3-hydroxypropylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(3-hydroxypropylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide (CID 11070689) is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(3-hydroxypropylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(3-hydroxypropylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(3-hydroxypropylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCCO)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(3-hydroxypropylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide?
The InChIKey is HPWQKHZZVGFCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O3/c24-20-19(16-5-2-1-3-6-16)30(23(33)22(29-20)27-11-4-12-31)14-18(32)28-13-15-7-9-17(10-8-15)21(25)26/h1-3,5-10,31H,4,11-14H2,(H3,25,26)(H,27,29)(H,28,32).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(3-hydroxypropylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(3-hydroxypropylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide has a molecular weight of 468.95 g/mol, XLogP of 1.96, 10 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-(3-hydroxypropylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide is sourced from PubChem (CID 11070689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).