N-(2-aminophenyl)-4-[(4-methylidene-1-oxo-3H-isoquinolin-2-yl)methyl]benzamide

C24H21N3O2 — CID 56965342

IUPACN-(2-aminophenyl)-4-[(4-methylidene-1-oxo-3H-isoquinolin-2-yl)methyl]benzamide
SMILESC=C1CN(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C(=O)c2ccccc21
InChIInChI=1S/C24H21N3O2/c1-16-14-27(24(29)20-7-3-2-6-19(16)20)15-17-10-12-18(13-11-17)23(28)26-22-9-5-4-8-21(22)25/h2-13H,1,14-15,25H2,(H,26,28)
InChIKeyGTLTXEIKQVWSRF-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.19
Rot. Bonds4

About N-(2-aminophenyl)-4-[(4-methylidene-1-oxo-3H-isoquinolin-2-yl)methyl]benzamide

N-(2-aminophenyl)-4-[(4-methylidene-1-oxo-3H-isoquinolin-2-yl)methyl]benzamide (PubChem CID 56965342) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[(4-methylidene-1-oxo-3H-isoquinolin-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[(4-methylidene-1-oxo-3H-isoquinolin-2-yl)methyl]benzamide
PubChem CID56965342
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC NameN-(2-aminophenyl)-4-[(4-methylidene-1-oxo-3H-isoquinolin-2-yl)methyl]benzamide
SMILESC=C1CN(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C(=O)c2ccccc21
InChIInChI=1S/C24H21N3O2/c1-16-14-27(24(29)20-7-3-2-6-19(16)20)15-17-10-12-18(13-11-17)23(28)26-22-9-5-4-8-21(22)25/h2-13H,1,14-15,25H2,(H,26,28)
InChIKeyGTLTXEIKQVWSRF-UHFFFAOYSA-N
XLogP4.19
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[(4-methylidene-1-oxo-3H-isoquinolin-2-yl)methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[(4-methylidene-1-oxo-3H-isoquinolin-2-yl)methyl]benzamide (CID 56965342) is N-(2-aminophenyl)-4-[(4-methylidene-1-oxo-3H-isoquinolin-2-yl)methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[(4-methylidene-1-oxo-3H-isoquinolin-2-yl)methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[(4-methylidene-1-oxo-3H-isoquinolin-2-yl)methyl]benzamide is C=C1CN(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C(=O)c2ccccc21.
What is the InChIKey of N-(2-aminophenyl)-4-[(4-methylidene-1-oxo-3H-isoquinolin-2-yl)methyl]benzamide?
The InChIKey is GTLTXEIKQVWSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2/c1-16-14-27(24(29)20-7-3-2-6-19(16)20)15-17-10-12-18(13-11-17)23(28)26-22-9-5-4-8-21(22)25/h2-13H,1,14-15,25H2,(H,26,28).
What are the key properties of N-(2-aminophenyl)-4-[(4-methylidene-1-oxo-3H-isoquinolin-2-yl)methyl]benzamide?
N-(2-aminophenyl)-4-[(4-methylidene-1-oxo-3H-isoquinolin-2-yl)methyl]benzamide has a molecular weight of 383.45 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[(4-methylidene-1-oxo-3H-isoquinolin-2-yl)methyl]benzamide is sourced from PubChem (CID 56965342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).