2-[amino-[(Z)-2-aminoethenyl]amino]-N-methylacetamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one

C27H38N6O4 — CID 144568126

About 2-[amino-[(Z)-2-aminoethenyl]amino]-N-methylacetamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one

2-[amino-[(Z)-2-aminoethenyl]amino]-N-methylacetamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one (PubChem CID 144568126) has the molecular formula C27H38N6O4 and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-[amino-[(Z)-2-aminoethenyl]amino]-N-methylacetamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one.

Molecular Properties

• Compound Name: 2-[amino-[(Z)-2-aminoethenyl]amino]-N-methylacetamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one
• PubChem CID: 144568126
• Molecular Formula: C27H38N6O4
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.30
• IUPAC Name: 2-[amino-[(Z)-2-aminoethenyl]amino]-N-methylacetamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one
• SMILES: CCC(=O)CCCCCCc1ncc(-c2cc3ccccc3nc2OC)o1.CNC(=O)CN(N)/C=C\N
• InChI: InChI=1S/C22H26N2O3.C5H12N4O/c1-3-17(25)11-6-4-5-7-13-21-23-15-20(27-21)18-14-16-10-8-9-12-19(16)24-22(18)26-2;1-8-5(10)4-9(7)3-2-6/h8-10,12,14-15H,3-7,11,13H2,1-2H3;2-3H,4,6-7H2,1H3,(H,8,10)/b;3-2-
• InChIKey: QZYIMCHIWLJTAS-AHNKWOMYSA-N
• XLogP: 3.71
• TPSA: 149.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(Z)-2-aminoethenyl]amino]-N-methylacetamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one?

The IUPAC name of 2-[amino-[(Z)-2-aminoethenyl]amino]-N-methylacetamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one (CID 144568126) is 2-[amino-[(Z)-2-aminoethenyl]amino]-N-methylacetamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one.

What is the SMILES notation for 2-[amino-[(Z)-2-aminoethenyl]amino]-N-methylacetamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one?

The canonical SMILES for 2-[amino-[(Z)-2-aminoethenyl]amino]-N-methylacetamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one is CCC(=O)CCCCCCc1ncc(-c2cc3ccccc3nc2OC)o1.CNC(=O)CN(N)/C=C\N.

What is the InChIKey of 2-[amino-[(Z)-2-aminoethenyl]amino]-N-methylacetamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one?

The InChIKey is QZYIMCHIWLJTAS-AHNKWOMYSA-N. The full InChI is InChI=1S/C22H26N2O3.C5H12N4O/c1-3-17(25)11-6-4-5-7-13-21-23-15-20(27-21)18-14-16-10-8-9-12-19(16)24-22(18)26-2;1-8-5(10)4-9(7)3-2-6/h8-10,12,14-15H,3-7,11,13H2,1-2H3;2-3H,4,6-7H2,1H3,(H,8,10)/b;3-2-.

What are the key properties of 2-[amino-[(Z)-2-aminoethenyl]amino]-N-methylacetamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one?

2-[amino-[(Z)-2-aminoethenyl]amino]-N-methylacetamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one has a molecular weight of 510.64 g/mol, XLogP of 3.71, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[amino-[(Z)-2-aminoethenyl]amino]-N-methylacetamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one is sourced from PubChem (CID 144568126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).