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

C21H38IN7O — CID 110041157

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

2-[[(cyclohexylmethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110041157) has the molecular formula C21H38IN7O and a molecular weight of 531.49 g/mol. Its IUPAC name is 2-[[(cyclohexylmethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(cyclohexylmethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110041157
• Molecular Formula: C21H38IN7O
• Molecular Weight: 531.49 g/mol
• Exact Mass: 531.22
• IUPAC Name: 2-[[(cyclohexylmethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CC(C)c1nc2n(n1)CC(N/C(=N/CC(=O)N(C)C)NCC1CCCCC1)CC2.I
• InChI: InChI=1S/C21H37N7O.HI/c1-15(2)20-25-18-11-10-17(14-28(18)26-20)24-21(23-13-19(29)27(3)4)22-12-16-8-6-5-7-9-16;/h15-17H,5-14H2,1-4H3,(H2,22,23,24);1H
• InChIKey: PSPKLETZPRWMMM-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 87.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.49
LogP ≤ 5	2.54
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 2-[[(cyclohexylmethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(cyclohexylmethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110041157) is 2-[[(cyclohexylmethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[(cyclohexylmethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CC(C)c1nc2n(n1)CC(N/C(=N/CC(=O)N(C)C)NCC1CCCCC1)CC2.I.

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

The InChIKey is PSPKLETZPRWMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O.HI/c1-15(2)20-25-18-11-10-17(14-28(18)26-20)24-21(23-13-19(29)27(3)4)22-12-16-8-6-5-7-9-16;/h15-17H,5-14H2,1-4H3,(H2,22,23,24);1H.

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

2-[[(cyclohexylmethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 531.49 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(cyclohexylmethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110041157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).