2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C18H28ClIN4O3 — CID 110048159

About 2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110048159) has the molecular formula C18H28ClIN4O3 and a molecular weight of 510.80 g/mol. Its IUPAC name is 2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110048159
• Molecular Formula: C18H28ClIN4O3
• Molecular Weight: 510.80 g/mol
• Exact Mass: 510.09
• IUPAC Name: 2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COc1ccc(C/N=C(\NCC(=O)N(C)C)NCC2CCOC2)cc1Cl.I
• InChI: InChI=1S/C18H27ClN4O3.HI/c1-23(2)17(24)11-22-18(21-10-14-6-7-26-12-14)20-9-13-4-5-16(25-3)15(19)8-13;/h4-5,8,14H,6-7,9-12H2,1-3H3,(H2,20,21,22);1H
• InChIKey: NACNJXFZCQEVKL-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.80
LogP ≤ 5	2.13
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'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110048159) is 2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccc(C/N=C(\NCC(=O)N(C)C)NCC2CCOC2)cc1Cl.I.

What is the InChIKey of 2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is NACNJXFZCQEVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O3.HI/c1-23(2)17(24)11-22-18(21-10-14-6-7-26-12-14)20-9-13-4-5-16(25-3)15(19)8-13;/h4-5,8,14H,6-7,9-12H2,1-3H3,(H2,20,21,22);1H.

What are the key properties of 2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 510.80 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110048159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).