N,N-dimethyl-2-[[(1-phenylethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]acetamide;hydroiodide

C22H34IN7O — CID 110041117

About N,N-dimethyl-2-[[(1-phenylethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(1-phenylethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]acetamide;hydroiodide (PubChem CID 110041117) has the molecular formula C22H34IN7O and a molecular weight of 539.47 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(1-phenylethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[(1-phenylethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]acetamide;hydroiodide
• PubChem CID: 110041117
• Molecular Formula: C22H34IN7O
• Molecular Weight: 539.47 g/mol
• Exact Mass: 539.19
• IUPAC Name: N,N-dimethyl-2-[[(1-phenylethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]acetamide;hydroiodide
• SMILES: CC(C)c1nc2n(n1)CC(N/C(=N/CC(=O)N(C)C)NC(C)c1ccccc1)CC2.I
• InChI: InChI=1S/C22H33N7O.HI/c1-15(2)21-26-19-12-11-18(14-29(19)27-21)25-22(23-13-20(30)28(4)5)24-16(3)17-9-7-6-8-10-17;/h6-10,15-16,18H,11-14H2,1-5H3,(H2,23,24,25);1H
• InChIKey: VYKXSYVQXUGLCC-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 87.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.47
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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,N-dimethyl-2-[[(1-phenylethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]acetamide;hydroiodide?

The IUPAC name of N,N-dimethyl-2-[[(1-phenylethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]acetamide;hydroiodide (CID 110041117) is N,N-dimethyl-2-[[(1-phenylethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]acetamide;hydroiodide.

What is the SMILES notation for N,N-dimethyl-2-[[(1-phenylethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]acetamide;hydroiodide?

The canonical SMILES for N,N-dimethyl-2-[[(1-phenylethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]acetamide;hydroiodide is CC(C)c1nc2n(n1)CC(N/C(=N/CC(=O)N(C)C)NC(C)c1ccccc1)CC2.I.

What is the InChIKey of N,N-dimethyl-2-[[(1-phenylethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]acetamide;hydroiodide?

The InChIKey is VYKXSYVQXUGLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O.HI/c1-15(2)21-26-19-12-11-18(14-29(19)27-21)25-22(23-13-20(30)28(4)5)24-16(3)17-9-7-6-8-10-17;/h6-10,15-16,18H,11-14H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of N,N-dimethyl-2-[[(1-phenylethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]acetamide;hydroiodide?

N,N-dimethyl-2-[[(1-phenylethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 539.47 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[(1-phenylethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110041117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).