N-(anthracen-9-ylmethylideneamino)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide

C32H27N3O — CID 3366770

IUPACN-(anthracen-9-ylmethylideneamino)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
SMILESO=C(NN=Cc1c2ccccc2cc2ccccc12)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C32H27N3O/c36-32(25-15-13-23(14-16-25)21-35-18-17-24-7-1-2-10-28(24)22-35)34-33-20-31-29-11-5-3-8-26(29)19-27-9-4-6-12-30(27)31/h1-16,19-20H,17-18,21-22H2,(H,34,36)
InChIKeyYYDINKNWXAFEJY-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.32
Rot. Bonds5

About N-(anthracen-9-ylmethylideneamino)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide

N-(anthracen-9-ylmethylideneamino)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide (PubChem CID 3366770) has the molecular formula C32H27N3O and a molecular weight of 469.59 g/mol. Its IUPAC name is N-(anthracen-9-ylmethylideneamino)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(anthracen-9-ylmethylideneamino)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
PubChem CID3366770
Molecular FormulaC32H27N3O
Molecular Weight469.59 g/mol
Exact Mass469.22
IUPAC NameN-(anthracen-9-ylmethylideneamino)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
SMILESO=C(NN=Cc1c2ccccc2cc2ccccc12)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C32H27N3O/c36-32(25-15-13-23(14-16-25)21-35-18-17-24-7-1-2-10-28(24)22-35)34-33-20-31-29-11-5-3-8-26(29)19-27-9-4-6-12-30(27)31/h1-16,19-20H,17-18,21-22H2,(H,34,36)
InChIKeyYYDINKNWXAFEJY-UHFFFAOYSA-N
XLogP6.32
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-(furan-2-ylmethylideneamino)benzamide
CID 3525389
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
[4-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] acetate
CID 1249388
N-(anthracen-9-ylmethylideneamino)-4-hydroxybenzamide
CID 702160
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]benzamide
CID 126005472
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-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 3538909
N-(anthracen-9-ylmethylideneamino)-3,4-dichlorobenzamide
CID 4524228
N-[(Z)-anthracen-9-ylmethylideneamino]-3,4-dichlorobenzamide
CID 6139999

Frequently Asked Questions

What is the IUPAC name of N-(anthracen-9-ylmethylideneamino)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
The IUPAC name of N-(anthracen-9-ylmethylideneamino)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide (CID 3366770) is N-(anthracen-9-ylmethylideneamino)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide.
What is the SMILES notation for N-(anthracen-9-ylmethylideneamino)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
The canonical SMILES for N-(anthracen-9-ylmethylideneamino)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide is O=C(NN=Cc1c2ccccc2cc2ccccc12)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of N-(anthracen-9-ylmethylideneamino)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
The InChIKey is YYDINKNWXAFEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O/c36-32(25-15-13-23(14-16-25)21-35-18-17-24-7-1-2-10-28(24)22-35)34-33-20-31-29-11-5-3-8-26(29)19-27-9-4-6-12-30(27)31/h1-16,19-20H,17-18,21-22H2,(H,34,36).
What are the key properties of N-(anthracen-9-ylmethylideneamino)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
N-(anthracen-9-ylmethylideneamino)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide has a molecular weight of 469.59 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(anthracen-9-ylmethylideneamino)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide is sourced from PubChem (CID 3366770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).