2-[[5-(4-amino-3-ethanimidoylphenyl)-6-chloro-3-pyridinyl]amino]-2-phenylethanol

C21H21ClN4O — CID 145192842

IUPAC2-[[5-(4-amino-3-ethanimidoylphenyl)-6-chloro-3-pyridinyl]amino]-2-phenylethanol
SMILES[H]/N=C(\C)c1cc(-c2cc(NC(CO)c3ccccc3)cnc2Cl)ccc1N
InChIInChI=1S/C21H21ClN4O/c1-13(23)17-9-15(7-8-19(17)24)18-10-16(11-25-21(18)22)26-20(12-27)14-5-3-2-4-6-14/h2-11,20,23,26-27H,12,24H2,1H3/b23-13+
InChIKeySKULKGXIRXSYPX-YDZHTSKRSA-N
MW380.88 g/mol
LogP4.52
Rot. Bonds6

About 2-[[5-(4-amino-3-ethanimidoylphenyl)-6-chloro-3-pyridinyl]amino]-2-phenylethanol

2-[[5-(4-amino-3-ethanimidoylphenyl)-6-chloro-3-pyridinyl]amino]-2-phenylethanol (PubChem CID 145192842) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 2-[[5-(4-amino-3-ethanimidoylphenyl)-6-chloro-3-pyridinyl]amino]-2-phenylethanol.

Molecular Properties

Compound Name2-[[5-(4-amino-3-ethanimidoylphenyl)-6-chloro-3-pyridinyl]amino]-2-phenylethanol
PubChem CID145192842
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name2-[[5-(4-amino-3-ethanimidoylphenyl)-6-chloro-3-pyridinyl]amino]-2-phenylethanol
SMILES[H]/N=C(\C)c1cc(-c2cc(NC(CO)c3ccccc3)cnc2Cl)ccc1N
InChIInChI=1S/C21H21ClN4O/c1-13(23)17-9-15(7-8-19(17)24)18-10-16(11-25-21(18)22)26-20(12-27)14-5-3-2-4-6-14/h2-11,20,23,26-27H,12,24H2,1H3/b23-13+
InChIKeySKULKGXIRXSYPX-YDZHTSKRSA-N
XLogP4.52
TPSA95.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-amino-3-ethanimidoylphenyl)-5-[(2-hydroxy-1-phenylethyl)amino]-2-pyridinyl]benzamide
CID 145192856
2-[[5-(4-amino-3-ethanimidoylphenyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-phenylethanol
CID 145192838
2-[[6-chloro-5-(3-fluoro-2H-indazol-5-yl)-3-pyridinyl]amino]-2-phenylethanol
CID 141465418
4-amino-3-ethanimidoyl-N-(1-phenylpropyl)benzamide
CID 134567049
2-[(2-chloro-4-pyridinyl)amino]-2-phenylethanol
CID 103721804
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-ethanimidoyl-4-[methoxy(phenyl)methyl]aniline
CID 134566967
2-[[5-(3-chlorophenyl)-3-pyridinyl]amino]-2-phenylethanol
CID 123984384
2-[(5-chloro-2-pyridinyl)amino]-2-phenylethanol
CID 55159998
2-[[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]amino]-2-phenylethanol
CID 90220993
N-(4-amino-3-ethanimidoylphenyl)-2-cyclopropyl-2-phenylacetamide
CID 134567027
2-[[5-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]amino]-2-phenylethanol
CID 123610587

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-amino-3-ethanimidoylphenyl)-6-chloro-3-pyridinyl]amino]-2-phenylethanol?
The IUPAC name of 2-[[5-(4-amino-3-ethanimidoylphenyl)-6-chloro-3-pyridinyl]amino]-2-phenylethanol (CID 145192842) is 2-[[5-(4-amino-3-ethanimidoylphenyl)-6-chloro-3-pyridinyl]amino]-2-phenylethanol.
What is the SMILES notation for 2-[[5-(4-amino-3-ethanimidoylphenyl)-6-chloro-3-pyridinyl]amino]-2-phenylethanol?
The canonical SMILES for 2-[[5-(4-amino-3-ethanimidoylphenyl)-6-chloro-3-pyridinyl]amino]-2-phenylethanol is [H]/N=C(\C)c1cc(-c2cc(NC(CO)c3ccccc3)cnc2Cl)ccc1N.
What is the InChIKey of 2-[[5-(4-amino-3-ethanimidoylphenyl)-6-chloro-3-pyridinyl]amino]-2-phenylethanol?
The InChIKey is SKULKGXIRXSYPX-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-13(23)17-9-15(7-8-19(17)24)18-10-16(11-25-21(18)22)26-20(12-27)14-5-3-2-4-6-14/h2-11,20,23,26-27H,12,24H2,1H3/b23-13+.
What are the key properties of 2-[[5-(4-amino-3-ethanimidoylphenyl)-6-chloro-3-pyridinyl]amino]-2-phenylethanol?
2-[[5-(4-amino-3-ethanimidoylphenyl)-6-chloro-3-pyridinyl]amino]-2-phenylethanol has a molecular weight of 380.88 g/mol, XLogP of 4.52, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-amino-3-ethanimidoylphenyl)-6-chloro-3-pyridinyl]amino]-2-phenylethanol is sourced from PubChem (CID 145192842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).