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

C25H25N3O2 — CID 1249248

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cccc(C=NNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1
InChIInChI=1S/C25H25N3O2/c1-30-24-8-4-5-20(15-24)16-26-27-25(29)22-11-9-19(10-12-22)17-28-14-13-21-6-2-3-7-23(21)18-28/h2-12,15-16H,13-14,17-18H2,1H3,(H,27,29)
InChIKeyXGZUPCNERJJPSG-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.02
Rot. Bonds6

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

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-methoxyphenyl)methylideneamino]benzamide (PubChem CID 1249248) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-methoxyphenyl)methylideneamino]benzamide
PubChem CID1249248
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cccc(C=NNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1
InChIInChI=1S/C25H25N3O2/c1-30-24-8-4-5-20(15-24)16-26-27-25(29)22-11-9-19(10-12-22)17-28-14-13-21-6-2-3-7-23(21)18-28/h2-12,15-16H,13-14,17-18H2,1H3,(H,27,29)
InChIKeyXGZUPCNERJJPSG-UHFFFAOYSA-N
XLogP4.02
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide
CID 22193734
[4-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] acetate
CID 1249388
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 3538909
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135894887
N-(anthracen-9-ylmethylideneamino)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 3366770
4-(morpholin-4-ylmethyl)-N-[(3-phenoxyphenyl)methylideneamino]benzamide
CID 1361849
4-hydroxy-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 139088138
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,5-dimethoxyphenyl)benzamide
CID 1360838
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(furan-2-ylmethylideneamino)benzamide
CID 3525389
N-[(3-methoxyphenyl)methylideneamino]-4-(methylamino)benzamide
CID 75306201
4-bromo-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 6907430
N-[(E)-(3-methoxyphenyl)methylideneamino]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 6898294

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-methoxyphenyl)methylideneamino]benzamide (CID 1249248) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-methoxyphenyl)methylideneamino]benzamide is COc1cccc(C=NNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is XGZUPCNERJJPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-30-24-8-4-5-20(15-24)16-26-27-25(29)22-11-9-19(10-12-22)17-28-14-13-21-6-2-3-7-23(21)18-28/h2-12,15-16H,13-14,17-18H2,1H3,(H,27,29).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-methoxyphenyl)methylideneamino]benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 399.49 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 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-[(3-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 1249248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).