2-[3-(4-amino-3-ethanimidoylphenyl)-5-[(2-hydroxy-1-phenylethyl)amino]-2-pyridinyl]benzamide

C28H27N5O2 — CID 145192856

IUPAC2-[3-(4-amino-3-ethanimidoylphenyl)-5-[(2-hydroxy-1-phenylethyl)amino]-2-pyridinyl]benzamide
SMILES[H]/N=C(\C)c1cc(-c2cc(NC(CO)c3ccccc3)cnc2-c2ccccc2C(N)=O)ccc1N
InChIInChI=1S/C28H27N5O2/c1-17(29)23-13-19(11-12-25(23)30)24-14-20(33-26(16-34)18-7-3-2-4-8-18)15-32-27(24)21-9-5-6-10-22(21)28(31)35/h2-15,26,29,33-34H,16,30H2,1H3,(H2,31,35)/b29-17+
InChIKeyPGQOYXKJHPYAEM-STBIYBPSSA-N
MW465.56 g/mol
LogP4.63
Rot. Bonds8

About 2-[3-(4-amino-3-ethanimidoylphenyl)-5-[(2-hydroxy-1-phenylethyl)amino]-2-pyridinyl]benzamide

2-[3-(4-amino-3-ethanimidoylphenyl)-5-[(2-hydroxy-1-phenylethyl)amino]-2-pyridinyl]benzamide (PubChem CID 145192856) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 2-[3-(4-amino-3-ethanimidoylphenyl)-5-[(2-hydroxy-1-phenylethyl)amino]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-[3-(4-amino-3-ethanimidoylphenyl)-5-[(2-hydroxy-1-phenylethyl)amino]-2-pyridinyl]benzamide
PubChem CID145192856
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name2-[3-(4-amino-3-ethanimidoylphenyl)-5-[(2-hydroxy-1-phenylethyl)amino]-2-pyridinyl]benzamide
SMILES[H]/N=C(\C)c1cc(-c2cc(NC(CO)c3ccccc3)cnc2-c2ccccc2C(N)=O)ccc1N
InChIInChI=1S/C28H27N5O2/c1-17(29)23-13-19(11-12-25(23)30)24-14-20(33-26(16-34)18-7-3-2-4-8-18)15-32-27(24)21-9-5-6-10-22(21)28(31)35/h2-15,26,29,33-34H,16,30H2,1H3,(H2,31,35)/b29-17+
InChIKeyPGQOYXKJHPYAEM-STBIYBPSSA-N
XLogP4.63
TPSA138.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.63
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'}

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Related Compounds

2-[[5-(4-amino-3-ethanimidoylphenyl)-6-chloro-3-pyridinyl]amino]-2-phenylethanol
CID 145192842
2-[[5-(4-amino-3-ethanimidoylphenyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-phenylethanol
CID 145192838
4-amino-3-ethanimidoyl-N-(1-phenylpropyl)benzamide
CID 134567049
N-(4-amino-3-ethanimidoylphenyl)-2-cyclopropyl-2-phenylacetamide
CID 134567027
4-chloro-2-[3-(3-fluoro-2,3-dihydro-1H-indazol-5-yl)-5-[(2-hydroxy-1-phenylethyl)amino]-2-pyridinyl]phenol
CID 137046164
2-[[6-chloro-5-(3-fluoro-2H-indazol-5-yl)-3-pyridinyl]amino]-2-phenylethanol
CID 141465418
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxamide
CID 155397763
2-ethanimidoyl-4-[methoxy(phenyl)methyl]aniline
CID 134566967
2-(4-carbamimidoylphenyl)benzamide
CID 90947918
4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 141444513
2-(4-anilinophenyl)benzamide
CID 174939572
2-[[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]amino]-2-phenylethanol
CID 90220993

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-amino-3-ethanimidoylphenyl)-5-[(2-hydroxy-1-phenylethyl)amino]-2-pyridinyl]benzamide?
The IUPAC name of 2-[3-(4-amino-3-ethanimidoylphenyl)-5-[(2-hydroxy-1-phenylethyl)amino]-2-pyridinyl]benzamide (CID 145192856) is 2-[3-(4-amino-3-ethanimidoylphenyl)-5-[(2-hydroxy-1-phenylethyl)amino]-2-pyridinyl]benzamide.
What is the SMILES notation for 2-[3-(4-amino-3-ethanimidoylphenyl)-5-[(2-hydroxy-1-phenylethyl)amino]-2-pyridinyl]benzamide?
The canonical SMILES for 2-[3-(4-amino-3-ethanimidoylphenyl)-5-[(2-hydroxy-1-phenylethyl)amino]-2-pyridinyl]benzamide is [H]/N=C(\C)c1cc(-c2cc(NC(CO)c3ccccc3)cnc2-c2ccccc2C(N)=O)ccc1N.
What is the InChIKey of 2-[3-(4-amino-3-ethanimidoylphenyl)-5-[(2-hydroxy-1-phenylethyl)amino]-2-pyridinyl]benzamide?
The InChIKey is PGQOYXKJHPYAEM-STBIYBPSSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-17(29)23-13-19(11-12-25(23)30)24-14-20(33-26(16-34)18-7-3-2-4-8-18)15-32-27(24)21-9-5-6-10-22(21)28(31)35/h2-15,26,29,33-34H,16,30H2,1H3,(H2,31,35)/b29-17+.
What are the key properties of 2-[3-(4-amino-3-ethanimidoylphenyl)-5-[(2-hydroxy-1-phenylethyl)amino]-2-pyridinyl]benzamide?
2-[3-(4-amino-3-ethanimidoylphenyl)-5-[(2-hydroxy-1-phenylethyl)amino]-2-pyridinyl]benzamide has a molecular weight of 465.56 g/mol, XLogP of 4.63, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-amino-3-ethanimidoylphenyl)-5-[(2-hydroxy-1-phenylethyl)amino]-2-pyridinyl]benzamide is sourced from PubChem (CID 145192856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).