2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C21H35IN6O3 — CID 110039672

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

2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110039672) has the molecular formula C21H35IN6O3 and a molecular weight of 546.45 g/mol. Its IUPAC name is 2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110039672
• Molecular Formula: C21H35IN6O3
• Molecular Weight: 546.45 g/mol
• Exact Mass: 546.18
• IUPAC Name: 2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CNC(=O)CN1CCC(N/C(=N/Cc2ccc(OC)cc2)NCC(=O)N(C)C)CC1.I
• InChI: InChI=1S/C21H34N6O3.HI/c1-22-19(28)15-27-11-9-17(10-12-27)25-21(24-14-20(29)26(2)3)23-13-16-5-7-18(30-4)8-6-16;/h5-8,17H,9-15H2,1-4H3,(H,22,28)(H2,23,24,25);1H
• InChIKey: REYJZOVAXQGBDS-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 98.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.45
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	3
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-[[N'-[(4-methoxyphenyl)methyl]-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110039672) is 2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CNC(=O)CN1CCC(N/C(=N/Cc2ccc(OC)cc2)NCC(=O)N(C)C)CC1.I.

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

The InChIKey is REYJZOVAXQGBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O3.HI/c1-22-19(28)15-27-11-9-17(10-12-27)25-21(24-14-20(29)26(2)3)23-13-16-5-7-18(30-4)8-6-16;/h5-8,17H,9-15H2,1-4H3,(H,22,28)(H2,23,24,25);1H.

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

2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 546.45 g/mol, XLogP of 0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110039672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).