2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C₂₁H₃₆IN₅O₂ — CID 111841723

About 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111841723) has the molecular formula C₂₁H₃₆IN₅O₂ and a molecular weight of 517.46 g/mol. Its IUPAC name is 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111841723
• Molecular Formula: C₂₁H₃₆IN₅O₂
• Molecular Weight: 517.46 g/mol
• Exact Mass: 517.19
• IUPAC Name: 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COc1ccc(C/N=C(\NCC(=O)N(C)C)NC2CCN(C(C)C)CC2)cc1.I
• InChI: InChI=1S/C21H35N5O2.HI/c1-16(2)26-12-10-18(11-13-26)24-21(23-15-20(27)25(3)4)22-14-17-6-8-19(28-5)9-7-17;/h6-9,16,18H,10-15H2,1-5H3,(H2,22,23,24);1H
• InChIKey: VRNAIFFGGVQHKW-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.46
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 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111841723) is 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccc(C/N=C(\NCC(=O)N(C)C)NC2CCN(C(C)C)CC2)cc1.I.

What is the InChIKey of 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is VRNAIFFGGVQHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2.HI/c1-16(2)26-12-10-18(11-13-26)24-21(23-15-20(27)25(3)4)22-14-17-6-8-19(28-5)9-7-17;/h6-9,16,18H,10-15H2,1-5H3,(H2,22,23,24);1H.

What are the key properties of 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111841723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111841723 — identifiers, structure, computed properties (public domain)

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