2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-methylimino-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

C22H23ClN6O2 — CID 10160362

IUPAC2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-methylimino-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(-c3cccc(N)c3)c(Cl)c/c(=N\C)n2O)cc1
InChIInChI=1S/C22H23ClN6O2/c1-27-19-10-17(23)21(15-3-2-4-16(24)9-15)18(29(19)31)11-20(30)28-12-13-5-7-14(8-6-13)22(25)26/h2-10,31H,11-12,24H2,1H3,(H3,25,26)(H,28,30)/b27-19+
InChIKeySYURRTWWYCVDJU-ZXVVBBHZSA-N
MW438.92 g/mol
LogP2.30
Rot. Bonds6

About 2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-methylimino-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-methylimino-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 10160362) has the molecular formula C22H23ClN6O2 and a molecular weight of 438.92 g/mol. Its IUPAC name is 2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-methylimino-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-methylimino-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
PubChem CID10160362
Molecular FormulaC22H23ClN6O2
Molecular Weight438.92 g/mol
Exact Mass438.16
IUPAC Name2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-methylimino-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(-c3cccc(N)c3)c(Cl)c/c(=N\C)n2O)cc1
InChIInChI=1S/C22H23ClN6O2/c1-27-19-10-17(23)21(15-3-2-4-16(24)9-15)18(29(19)31)11-20(30)28-12-13-5-7-14(8-6-13)22(25)26/h2-10,31H,11-12,24H2,1H3,(H3,25,26)(H,28,30)/b27-19+
InChIKeySYURRTWWYCVDJU-ZXVVBBHZSA-N
XLogP2.30
TPSA142.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-aminophenyl)-4-chloro-6-[2-(3-chlorophenyl)ethylimino]-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10166575
2-[3-(3-aminophenyl)-4-chloro-6-cyclopentylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10185022
2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-(3-pyrrolidin-1-ylpropylimino)-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10230448
2-[3-(3-aminophenyl)-6-cyclobutylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10160723
2-[3-[3-amino-5-[(2-chlorophenyl)sulfamoyl]phenyl]-4-chloro-6-cyclopropylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10189815
2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methoxyethylamino)phenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10184431
N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3,5-diaminophenyl)-6-hydroxy-5-(2,2,2-trifluoroethylamino)phenyl]acetamide
CID 10186357
2-[6-(3-aminophenyl)-3-(2,2-dimethylhydrazinyl)-2-oxo-1-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10181307
2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methylpropylamino)phenyl]-N-[(4-carbamimidoyl-2-fluorophenyl)methyl]acetamide
CID 10163842
2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide
CID 87951271
N-[(4-carbamimidoylphenyl)methyl]-2-[4-chloro-2-(3,5-diaminophenyl)-5-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide
CID 10141518
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-methylimino-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The IUPAC name of 2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-methylimino-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 10160362) is 2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-methylimino-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-methylimino-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-methylimino-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cc2c(-c3cccc(N)c3)c(Cl)c/c(=N\C)n2O)cc1.
What is the InChIKey of 2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-methylimino-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The InChIKey is SYURRTWWYCVDJU-ZXVVBBHZSA-N. The full InChI is InChI=1S/C22H23ClN6O2/c1-27-19-10-17(23)21(15-3-2-4-16(24)9-15)18(29(19)31)11-20(30)28-12-13-5-7-14(8-6-13)22(25)26/h2-10,31H,11-12,24H2,1H3,(H3,25,26)(H,28,30)/b27-19+.
What are the key properties of 2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-methylimino-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-methylimino-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 438.92 g/mol, XLogP of 2.30, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-methylimino-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 10160362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).