2-[(Z)-[amino(isoquinolin-1-yl)methylidene]amino]oxy-N-(3-methylphenyl)propanamide

C20H20N4O2 — CID 166435788

IUPAC2-[(Z)-[amino(isoquinolin-1-yl)methylidene]amino]oxy-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)C(C)O/N=C(\N)c2nccc3ccccc23)c1
InChIInChI=1S/C20H20N4O2/c1-13-6-5-8-16(12-13)23-20(25)14(2)26-24-19(21)18-17-9-4-3-7-15(17)10-11-22-18/h3-12,14H,1-2H3,(H2,21,24)(H,23,25)
InChIKeyLGEVLXVBWYHJKM-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.21
Rot. Bonds5

About 2-[(Z)-[amino(isoquinolin-1-yl)methylidene]amino]oxy-N-(3-methylphenyl)propanamide

2-[(Z)-[amino(isoquinolin-1-yl)methylidene]amino]oxy-N-(3-methylphenyl)propanamide (PubChem CID 166435788) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[(Z)-[amino(isoquinolin-1-yl)methylidene]amino]oxy-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[(Z)-[amino(isoquinolin-1-yl)methylidene]amino]oxy-N-(3-methylphenyl)propanamide
PubChem CID166435788
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name2-[(Z)-[amino(isoquinolin-1-yl)methylidene]amino]oxy-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)C(C)O/N=C(\N)c2nccc3ccccc23)c1
InChIInChI=1S/C20H20N4O2/c1-13-6-5-8-16(12-13)23-20(25)14(2)26-24-19(21)18-17-9-4-3-7-15(17)10-11-22-18/h3-12,14H,1-2H3,(H2,21,24)(H,23,25)
InChIKeyLGEVLXVBWYHJKM-UHFFFAOYSA-N
XLogP3.21
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(3-acetamidophenyl)ethyl] isoquinoline-1-carboxylate
CID 95905271
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(2-naphthalen-1-ylacetyl)amino]acetate
CID 8573808
N-[(3-methylphenyl)methyl]isoquinoline-1-carboxamide
CID 110850819
(2R)-2-(3-methylphenoxy)-N-(3-methylphenyl)propanamide
CID 7946484
2-(3-methylphenoxy)-N-(3-methylphenyl)propanamide
CID 4931056
(2S)-2-[(4-ethoxyphenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide
CID 129449168
(2S)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide
CID 7702289
(2R)-2-[(Z)-(4-ethylphenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide
CID 7699307
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009567
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
CID 7866906
(2R)-2-(2,4-dimethylphenoxy)-N-(3-methylphenyl)propanamide
CID 837579
(2S)-2-(2,4-dimethylphenoxy)-N-(3-methylphenyl)propanamide
CID 837580

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[amino(isoquinolin-1-yl)methylidene]amino]oxy-N-(3-methylphenyl)propanamide?
The IUPAC name of 2-[(Z)-[amino(isoquinolin-1-yl)methylidene]amino]oxy-N-(3-methylphenyl)propanamide (CID 166435788) is 2-[(Z)-[amino(isoquinolin-1-yl)methylidene]amino]oxy-N-(3-methylphenyl)propanamide.
What is the SMILES notation for 2-[(Z)-[amino(isoquinolin-1-yl)methylidene]amino]oxy-N-(3-methylphenyl)propanamide?
The canonical SMILES for 2-[(Z)-[amino(isoquinolin-1-yl)methylidene]amino]oxy-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)C(C)O/N=C(\N)c2nccc3ccccc23)c1.
What is the InChIKey of 2-[(Z)-[amino(isoquinolin-1-yl)methylidene]amino]oxy-N-(3-methylphenyl)propanamide?
The InChIKey is LGEVLXVBWYHJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-13-6-5-8-16(12-13)23-20(25)14(2)26-24-19(21)18-17-9-4-3-7-15(17)10-11-22-18/h3-12,14H,1-2H3,(H2,21,24)(H,23,25).
What are the key properties of 2-[(Z)-[amino(isoquinolin-1-yl)methylidene]amino]oxy-N-(3-methylphenyl)propanamide?
2-[(Z)-[amino(isoquinolin-1-yl)methylidene]amino]oxy-N-(3-methylphenyl)propanamide has a molecular weight of 348.41 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[amino(isoquinolin-1-yl)methylidene]amino]oxy-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 166435788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).