4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]benzamide

C24H26N4O2 — CID 126005472

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]benzamide
SMILESCN(C)c1ccc(/C=N\NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)o1
InChIInChI=1S/C24H26N4O2/c1-27(2)23-12-11-22(30-23)15-25-26-24(29)20-9-7-18(8-10-20)16-28-14-13-19-5-3-4-6-21(19)17-28/h3-12,15H,13-14,16-17H2,1-2H3,(H,26,29)/b25-15-
InChIKeyVDXQAUHHSIPUCA-MYYYXRDXSA-N
MW402.50 g/mol
LogP3.67
Rot. Bonds6

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]benzamide (PubChem CID 126005472) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]benzamide
PubChem CID126005472
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]benzamide
SMILESCN(C)c1ccc(/C=N\NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)o1
InChIInChI=1S/C24H26N4O2/c1-27(2)23-12-11-22(30-23)15-25-26-24(29)20-9-7-18(8-10-20)16-28-14-13-19-5-3-4-6-21(19)17-28/h3-12,15H,13-14,16-17H2,1-2H3,(H,26,29)/b25-15-
InChIKeyVDXQAUHHSIPUCA-MYYYXRDXSA-N
XLogP3.67
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_furan_A(15)', '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
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135894887
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-(anthracen-9-ylmethylideneamino)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 3366770
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-[(3-methoxyphenyl)methylideneamino]benzamide
CID 1249248
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-prop-2-enylbenzamide
CID 2864227
N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 745834
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-(2-ethoxyphenyl)benzamide
CID 2273251

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]benzamide (CID 126005472) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]benzamide is CN(C)c1ccc(/C=N\NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)o1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]benzamide?
The InChIKey is VDXQAUHHSIPUCA-MYYYXRDXSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-27(2)23-12-11-22(30-23)15-25-26-24(29)20-9-7-18(8-10-20)16-28-14-13-19-5-3-4-6-21(19)17-28/h3-12,15H,13-14,16-17H2,1-2H3,(H,26,29)/b25-15-.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]benzamide has a molecular weight of 402.50 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 126005472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).