N,N-dimethyl-2-[[[[4-(4-methylpiperidin-1-yl)cyclohexyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide

C22H42IN5O2 — CID 110048944

About N,N-dimethyl-2-[[[[4-(4-methylpiperidin-1-yl)cyclohexyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[[4-(4-methylpiperidin-1-yl)cyclohexyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110048944) has the molecular formula C22H42IN5O2 and a molecular weight of 535.52 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[[4-(4-methylpiperidin-1-yl)cyclohexyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[[[4-(4-methylpiperidin-1-yl)cyclohexyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
• PubChem CID: 110048944
• Molecular Formula: C22H42IN5O2
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.24
• IUPAC Name: N,N-dimethyl-2-[[[[4-(4-methylpiperidin-1-yl)cyclohexyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
• SMILES: CC1CCN(C2CCC(N/C(=N/CC(=O)N(C)C)NCC3CCOC3)CC2)CC1.I
• InChI: InChI=1S/C22H41N5O2.HI/c1-17-8-11-27(12-9-17)20-6-4-19(5-7-20)25-22(24-15-21(28)26(2)3)23-14-18-10-13-29-16-18;/h17-20H,4-16H2,1-3H3,(H2,23,24,25);1H
• InChIKey: JSURKLGWGHWENB-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	2.31
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,N-dimethyl-2-[[[[4-(4-methylpiperidin-1-yl)cyclohexyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide?

The IUPAC name of N,N-dimethyl-2-[[[[4-(4-methylpiperidin-1-yl)cyclohexyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide (CID 110048944) is N,N-dimethyl-2-[[[[4-(4-methylpiperidin-1-yl)cyclohexyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide.

What is the SMILES notation for N,N-dimethyl-2-[[[[4-(4-methylpiperidin-1-yl)cyclohexyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide?

The canonical SMILES for N,N-dimethyl-2-[[[[4-(4-methylpiperidin-1-yl)cyclohexyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide is CC1CCN(C2CCC(N/C(=N/CC(=O)N(C)C)NCC3CCOC3)CC2)CC1.I.

What is the InChIKey of N,N-dimethyl-2-[[[[4-(4-methylpiperidin-1-yl)cyclohexyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide?

The InChIKey is JSURKLGWGHWENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O2.HI/c1-17-8-11-27(12-9-17)20-6-4-19(5-7-20)25-22(24-15-21(28)26(2)3)23-14-18-10-13-29-16-18;/h17-20H,4-16H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of N,N-dimethyl-2-[[[[4-(4-methylpiperidin-1-yl)cyclohexyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide?

N,N-dimethyl-2-[[[[4-(4-methylpiperidin-1-yl)cyclohexyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 535.52 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[[[4-(4-methylpiperidin-1-yl)cyclohexyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110048944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).