4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(furan-2-ylmethylideneamino)benzamide

C22H21N3O2 — CID 3525389

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(furan-2-ylmethylideneamino)benzamide
SMILESO=C(NN=Cc1ccco1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H21N3O2/c26-22(24-23-14-21-6-3-13-27-21)19-9-7-17(8-10-19)15-25-12-11-18-4-1-2-5-20(18)16-25/h1-10,13-14H,11-12,15-16H2,(H,24,26)
InChIKeySPHVFCZCSAXCSQ-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.60
Rot. Bonds5

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(furan-2-ylmethylideneamino)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(furan-2-ylmethylideneamino)benzamide (PubChem CID 3525389) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(furan-2-ylmethylideneamino)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(furan-2-ylmethylideneamino)benzamide
PubChem CID3525389
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(furan-2-ylmethylideneamino)benzamide
SMILESO=C(NN=Cc1ccco1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H21N3O2/c26-22(24-23-14-21-6-3-13-27-21)19-9-7-17(8-10-19)15-25-12-11-18-4-1-2-5-20(18)16-25/h1-10,13-14H,11-12,15-16H2,(H,24,26)
InChIKeySPHVFCZCSAXCSQ-UHFFFAOYSA-N
XLogP3.60
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.60
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-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135894887
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]benzamide
CID 126005472
N-(anthracen-9-ylmethylideneamino)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 3366770
N-(furan-2-ylmethylideneamino)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 3451411
[4-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] acetate
CID 1249388
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide
CID 22193734
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-methoxyphenyl)methylideneamino]benzamide
CID 1249248
N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 745834
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide
CID 2864227
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
N-[(Z)-furan-2-ylmethylideneamino]-4-methylbenzamide
CID 5402801

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(furan-2-ylmethylideneamino)benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(furan-2-ylmethylideneamino)benzamide (CID 3525389) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(furan-2-ylmethylideneamino)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(furan-2-ylmethylideneamino)benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(furan-2-ylmethylideneamino)benzamide is O=C(NN=Cc1ccco1)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(furan-2-ylmethylideneamino)benzamide?
The InChIKey is SPHVFCZCSAXCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c26-22(24-23-14-21-6-3-13-27-21)19-9-7-17(8-10-19)15-25-12-11-18-4-1-2-5-20(18)16-25/h1-10,13-14H,11-12,15-16H2,(H,24,26).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(furan-2-ylmethylideneamino)benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(furan-2-ylmethylideneamino)benzamide has a molecular weight of 359.43 g/mol, XLogP of 3.60, 5 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-(furan-2-ylmethylideneamino)benzamide is sourced from PubChem (CID 3525389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).