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

C25H28N6O2 — CID 10160723

IUPAC2-[3-(3-aminophenyl)-6-cyclobutylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(-c3cccc(N)c3)cc/c(=N\C3CCC3)n2O)cc1
InChIInChI=1S/C25H28N6O2/c26-19-4-1-3-18(13-19)21-11-12-23(30-20-5-2-6-20)31(33)22(21)14-24(32)29-15-16-7-9-17(10-8-16)25(27)28/h1,3-4,7-13,20,33H,2,5-6,14-15,26H2,(H3,27,28)(H,29,32)/b30-23+
InChIKeyPYIGPZARCDUUKM-JJKYIXSRSA-N
MW444.54 g/mol
LogP2.57
Rot. Bonds7

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

2-[3-(3-aminophenyl)-6-cyclobutylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 10160723) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[3-(3-aminophenyl)-6-cyclobutylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(3-aminophenyl)-6-cyclobutylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
PubChem CID10160723
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name2-[3-(3-aminophenyl)-6-cyclobutylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(-c3cccc(N)c3)cc/c(=N\C3CCC3)n2O)cc1
InChIInChI=1S/C25H28N6O2/c26-19-4-1-3-18(13-19)21-11-12-23(30-20-5-2-6-20)31(33)22(21)14-24(32)29-15-16-7-9-17(10-8-16)25(27)28/h1,3-4,7-13,20,33H,2,5-6,14-15,26H2,(H3,27,28)(H,29,32)/b30-23+
InChIKeyPYIGPZARCDUUKM-JJKYIXSRSA-N
XLogP2.57
TPSA142.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.57
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-cyclopentylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10185022
2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-methylimino-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10160362
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-amino-5-[(2-chlorophenyl)sulfamoyl]phenyl]-4-chloro-6-cyclopropylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10189815
2-[3-(3-aminophenyl)-4-chloro-6-[2-(3-chlorophenyl)ethylimino]-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10166575
2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide
CID 87951271
N-[(4-carbamimidoylphenyl)methyl]-3-[3-(cyclobutylamino)-6-(3,5-diaminophenyl)-2-oxo-1-pyridinyl]propanamide
CID 142097195
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379
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-methoxyethylamino)phenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10184431
N-[(4-carbamimidoylphenyl)methyl]-2-[3-(cyclobutylamino)-2-oxo-5-pyridin-3-yl-1-pyridinyl]acetamide
CID 20765797
CID 160622298
CID 160622298

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminophenyl)-6-cyclobutylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The IUPAC name of 2-[3-(3-aminophenyl)-6-cyclobutylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 10160723) is 2-[3-(3-aminophenyl)-6-cyclobutylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(3-aminophenyl)-6-cyclobutylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(3-aminophenyl)-6-cyclobutylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cc2c(-c3cccc(N)c3)cc/c(=N\C3CCC3)n2O)cc1.
What is the InChIKey of 2-[3-(3-aminophenyl)-6-cyclobutylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The InChIKey is PYIGPZARCDUUKM-JJKYIXSRSA-N. The full InChI is InChI=1S/C25H28N6O2/c26-19-4-1-3-18(13-19)21-11-12-23(30-20-5-2-6-20)31(33)22(21)14-24(32)29-15-16-7-9-17(10-8-16)25(27)28/h1,3-4,7-13,20,33H,2,5-6,14-15,26H2,(H3,27,28)(H,29,32)/b30-23+.
What are the key properties of 2-[3-(3-aminophenyl)-6-cyclobutylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
2-[3-(3-aminophenyl)-6-cyclobutylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 444.54 g/mol, XLogP of 2.57, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminophenyl)-6-cyclobutylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 10160723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).