N-[3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide

C26H31IN6O — CID 111263668

About N-[3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide

N-[3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide (PubChem CID 111263668) has the molecular formula C26H31IN6O and a molecular weight of 570.48 g/mol. Its IUPAC name is N-[3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
• PubChem CID: 111263668
• Molecular Formula: C26H31IN6O
• Molecular Weight: 570.48 g/mol
• Exact Mass: 570.16
• IUPAC Name: N-[3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)N1CC=C(c2ccccc2)CC1.I
• InChI: InChI=1S/C26H30N6O.HI/c1-2-27-26(31-16-12-23(13-17-31)22-9-4-3-5-10-22)28-19-21-8-6-11-24(18-21)30-25(33)20-32-15-7-14-29-32;/h3-12,14-15,18H,2,13,16-17,19-20H2,1H3,(H,27,28)(H,30,33);1H
• InChIKey: PBZGTRBIZMSLPO-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.48
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?

The IUPAC name of N-[3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide (CID 111263668) is N-[3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide.

What is the SMILES notation for N-[3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?

The canonical SMILES for N-[3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)N1CC=C(c2ccccc2)CC1.I.

What is the InChIKey of N-[3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?

The InChIKey is PBZGTRBIZMSLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O.HI/c1-2-27-26(31-16-12-23(13-17-31)22-9-4-3-5-10-22)28-19-21-8-6-11-24(18-21)30-25(33)20-32-15-7-14-29-32;/h3-12,14-15,18H,2,13,16-17,19-20H2,1H3,(H,27,28)(H,30,33);1H.

What are the key properties of N-[3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?

N-[3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide has a molecular weight of 570.48 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide is sourced from PubChem (CID 111263668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).