2-[[N-(2,2-diethyl-3-methoxycyclobutyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C22H37IN4O3 — CID 110047951

About 2-[[N-(2,2-diethyl-3-methoxycyclobutyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-(2,2-diethyl-3-methoxycyclobutyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110047951) has the molecular formula C22H37IN4O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is 2-[[N-(2,2-diethyl-3-methoxycyclobutyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-(2,2-diethyl-3-methoxycyclobutyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110047951
• Molecular Formula: C22H37IN4O3
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.19
• IUPAC Name: 2-[[N-(2,2-diethyl-3-methoxycyclobutyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCC1(CC)C(N/C(=N/Cc2ccc(OC)cc2)NCC(=O)N(C)C)CC1OC.I
• InChI: InChI=1S/C22H36N4O3.HI/c1-7-22(8-2)18(13-19(22)29-6)25-21(24-15-20(27)26(3)4)23-14-16-9-11-17(28-5)12-10-16;/h9-12,18-19H,7-8,13-15H2,1-6H3,(H2,23,24,25);1H
• InChIKey: XAXLGZGHFIPDGX-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	3.03
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-(2,2-diethyl-3-methoxycyclobutyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N-(2,2-diethyl-3-methoxycyclobutyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110047951) is 2-[[N-(2,2-diethyl-3-methoxycyclobutyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[N-(2,2-diethyl-3-methoxycyclobutyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCC1(CC)C(N/C(=N/Cc2ccc(OC)cc2)NCC(=O)N(C)C)CC1OC.I.

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

The InChIKey is XAXLGZGHFIPDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3.HI/c1-7-22(8-2)18(13-19(22)29-6)25-21(24-15-20(27)26(3)4)23-14-16-9-11-17(28-5)12-10-16;/h9-12,18-19H,7-8,13-15H2,1-6H3,(H2,23,24,25);1H.

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

2-[[N-(2,2-diethyl-3-methoxycyclobutyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 532.47 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-(2,2-diethyl-3-methoxycyclobutyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110047951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).