1-acetyl-N'-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-cyanophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

C20H25N7O — CID 121373497

About 1-acetyl-N'-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-cyanophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

1-acetyl-N'-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-cyanophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 121373497) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 1-acetyl-N'-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-cyanophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

• Compound Name: 1-acetyl-N'-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-cyanophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
• PubChem CID: 121373497
• Molecular Formula: C20H25N7O
• Molecular Weight: 379.47 g/mol
• Exact Mass: 379.21
• IUPAC Name: 1-acetyl-N'-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-cyanophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
• SMILES: C/N=C/C(=C\N)c1cccc(/N=C(\N)C2=C(NC)CCN(C(C)=O)C2)c1C#N
• InChI: InChI=1S/C20H25N7O/c1-13(28)27-8-7-18(25-3)17(12-27)20(23)26-19-6-4-5-15(16(19)10-22)14(9-21)11-24-2/h4-6,9,11,25H,7-8,12,21H2,1-3H3,(H2,23,26)/b14-9+,24-11+
• InChIKey: GCCIWJBQTYXLSO-RQVPITMTSA-N
• XLogP: 1.27
• TPSA: 132.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.47
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N'-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-cyanophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?

The IUPAC name of 1-acetyl-N'-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-cyanophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 121373497) is 1-acetyl-N'-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-cyanophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

What is the SMILES notation for 1-acetyl-N'-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-cyanophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?

The canonical SMILES for 1-acetyl-N'-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-cyanophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is C/N=C/C(=C\N)c1cccc(/N=C(\N)C2=C(NC)CCN(C(C)=O)C2)c1C#N.

What is the InChIKey of 1-acetyl-N'-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-cyanophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?

The InChIKey is GCCIWJBQTYXLSO-RQVPITMTSA-N. The full InChI is InChI=1S/C20H25N7O/c1-13(28)27-8-7-18(25-3)17(12-27)20(23)26-19-6-4-5-15(16(19)10-22)14(9-21)11-24-2/h4-6,9,11,25H,7-8,12,21H2,1-3H3,(H2,23,26)/b14-9+,24-11+.

What are the key properties of 1-acetyl-N'-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-cyanophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?

1-acetyl-N'-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-cyanophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 379.47 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N'-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-cyanophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 121373497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).