4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide

C24H23N3O2 — CID 135894887

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccccc1O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H23N3O2/c28-23-8-4-3-6-21(23)15-25-26-24(29)20-11-9-18(10-12-20)16-27-14-13-19-5-1-2-7-22(19)17-27/h1-12,15,28H,13-14,16-17H2,(H,26,29)/b25-15-
InChIKeyURHVRXCQVLOYSJ-MYYYXRDXSA-N
MW385.47 g/mol
LogP3.71
Rot. Bonds5

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide (PubChem CID 135894887) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
PubChem CID135894887
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccccc1O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H23N3O2/c28-23-8-4-3-6-21(23)15-25-26-24(29)20-11-9-18(10-12-20)16-27-14-13-19-5-1-2-7-22(19)17-27/h1-12,15,28H,13-14,16-17H2,(H,26,29)/b25-15-
InChIKeyURHVRXCQVLOYSJ-MYYYXRDXSA-N
XLogP3.71
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(furan-2-ylmethylideneamino)benzamide
CID 3525389
N-(anthracen-9-ylmethylideneamino)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 3366770
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide
CID 22193734
[4-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] acetate
CID 1249388
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 92851027
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 3128323
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]benzamide
CID 126005472
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-methoxyphenyl)methylideneamino]benzamide
CID 1249248
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]benzamide
CID 126000791
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide
CID 2864227
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 3538909
N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 745834

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide (CID 135894887) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide is O=C(N/N=C\c1ccccc1O)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide?
The InChIKey is URHVRXCQVLOYSJ-MYYYXRDXSA-N. The full InChI is InChI=1S/C24H23N3O2/c28-23-8-4-3-6-21(23)15-25-26-24(29)20-11-9-18(10-12-20)16-27-14-13-19-5-1-2-7-22(19)17-27/h1-12,15,28H,13-14,16-17H2,(H,26,29)/b25-15-.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide has a molecular weight of 385.47 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 135894887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).