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

C26H27N3O2 — CID 22193734

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide
SMILESCCOc1ccc(/C=N/NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIInChI=1S/C26H27N3O2/c1-2-31-25-13-9-20(10-14-25)17-27-28-26(30)23-11-7-21(8-12-23)18-29-16-15-22-5-3-4-6-24(22)19-29/h3-14,17H,2,15-16,18-19H2,1H3,(H,28,30)/b27-17+
InChIKeyKLFKJACKKMQZMH-WPWMEQJKSA-N
MW413.52 g/mol
LogP4.41
Rot. Bonds7

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

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide (PubChem CID 22193734) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide
PubChem CID22193734
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide
SMILESCCOc1ccc(/C=N/NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIInChI=1S/C26H27N3O2/c1-2-31-25-13-9-20(10-14-25)17-27-28-26(30)23-11-7-21(8-12-23)18-29-16-15-22-5-3-4-6-24(22)19-29/h3-14,17H,2,15-16,18-19H2,1H3,(H,28,30)/b27-17+
InChIKeyKLFKJACKKMQZMH-WPWMEQJKSA-N
XLogP4.41
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.41
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-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] acetate
CID 1249388
N-[(4-ethoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 3647150
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-methoxyphenyl)methylideneamino]benzamide
CID 1249248
1-N,4-N-bis[(4-ethoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 4674929
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-ethoxyphenyl)ethyl]benzamide
CID 46776239
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135894887
N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 42995318
N-(anthracen-9-ylmethylideneamino)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 3366770
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-ethoxyphenyl)benzamide
CID 2273251
4-chloro-N-[(Z)-(4-ethoxyphenyl)methylideneamino]benzamide
CID 5402776
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]benzamide
CID 126005472
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 6241876

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide (CID 22193734) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide is CCOc1ccc(/C=N/NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide?
The InChIKey is KLFKJACKKMQZMH-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-2-31-25-13-9-20(10-14-25)17-27-28-26(30)23-11-7-21(8-12-23)18-29-16-15-22-5-3-4-6-24(22)19-29/h3-14,17H,2,15-16,18-19H2,1H3,(H,28,30)/b27-17+.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide has a molecular weight of 413.52 g/mol, XLogP of 4.41, 7 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-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 22193734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).