2-[[N-[(4-methoxyphenyl)methyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C23H34IN5O3 — CID 110035696

About 2-[[N-[(4-methoxyphenyl)methyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-[(4-methoxyphenyl)methyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110035696) has the molecular formula C23H34IN5O3 and a molecular weight of 555.46 g/mol. Its IUPAC name is 2-[[N-[(4-methoxyphenyl)methyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-[(4-methoxyphenyl)methyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110035696
• Molecular Formula: C23H34IN5O3
• Molecular Weight: 555.46 g/mol
• Exact Mass: 555.17
• IUPAC Name: 2-[[N-[(4-methoxyphenyl)methyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COc1ccc(CN/C(=N/Cc2ccc(OC(C)(C)C)nc2)NCC(=O)N(C)C)cc1.I
• InChI: InChI=1S/C23H33N5O3.HI/c1-23(2,3)31-20-12-9-18(14-24-20)15-26-22(27-16-21(29)28(4)5)25-13-17-7-10-19(30-6)11-8-17;/h7-12,14H,13,15-16H2,1-6H3,(H2,25,26,27);1H
• InChIKey: TUIKDJJDPHWUAI-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 88.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.46
LogP ≤ 5	3.21
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-[[N-[(4-methoxyphenyl)methyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N-[(4-methoxyphenyl)methyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110035696) is 2-[[N-[(4-methoxyphenyl)methyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N-[(4-methoxyphenyl)methyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N-[(4-methoxyphenyl)methyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccc(CN/C(=N/Cc2ccc(OC(C)(C)C)nc2)NCC(=O)N(C)C)cc1.I.

What is the InChIKey of 2-[[N-[(4-methoxyphenyl)methyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is TUIKDJJDPHWUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3.HI/c1-23(2,3)31-20-12-9-18(14-24-20)15-26-22(27-16-21(29)28(4)5)25-13-17-7-10-19(30-6)11-8-17;/h7-12,14H,13,15-16H2,1-6H3,(H2,25,26,27);1H.

What are the key properties of 2-[[N-[(4-methoxyphenyl)methyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N-[(4-methoxyphenyl)methyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 555.46 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-[(4-methoxyphenyl)methyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110035696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).