(3Z)-N-[(E)-benzylideneamino]-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide

C21H21N3O2 — CID 6877710

About (3Z)-N-[(E)-benzylideneamino]-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide

(3Z)-N-[(E)-benzylideneamino]-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide (PubChem CID 6877710) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3Z)-N-[(E)-benzylideneamino]-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide.

Molecular Properties

• Compound Name: (3Z)-N-[(E)-benzylideneamino]-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide
• PubChem CID: 6877710
• Molecular Formula: C21H21N3O2
• Molecular Weight: 347.42 g/mol
• Exact Mass: 347.16
• IUPAC Name: (3Z)-N-[(E)-benzylideneamino]-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide
• SMILES: CC1(C)Cc2ccccc2/C(=C/C(=O)C(=O)N/N=C/c2ccccc2)N1
• InChI: InChI=1S/C21H21N3O2/c1-21(2)13-16-10-6-7-11-17(16)18(23-21)12-19(25)20(26)24-22-14-15-8-4-3-5-9-15/h3-12,14,23H,13H2,1-2H3,(H,24,26)/b18-12-,22-14+
• InChIKey: FITYRNODTVOYJG-CXLYJZFPSA-N
• XLogP: 2.67
• TPSA: 70.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.42
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-[(E)-benzylideneamino]-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide?

The IUPAC name of (3Z)-N-[(E)-benzylideneamino]-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide (CID 6877710) is (3Z)-N-[(E)-benzylideneamino]-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide.

What is the SMILES notation for (3Z)-N-[(E)-benzylideneamino]-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide?

The canonical SMILES for (3Z)-N-[(E)-benzylideneamino]-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide is CC1(C)Cc2ccccc2/C(=C/C(=O)C(=O)N/N=C/c2ccccc2)N1.

What is the InChIKey of (3Z)-N-[(E)-benzylideneamino]-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide?

The InChIKey is FITYRNODTVOYJG-CXLYJZFPSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-21(2)13-16-10-6-7-11-17(16)18(23-21)12-19(25)20(26)24-22-14-15-8-4-3-5-9-15/h3-12,14,23H,13H2,1-2H3,(H,24,26)/b18-12-,22-14+.

What are the key properties of (3Z)-N-[(E)-benzylideneamino]-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide?

(3Z)-N-[(E)-benzylideneamino]-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide has a molecular weight of 347.42 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-N-[(E)-benzylideneamino]-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide is sourced from PubChem (CID 6877710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).