2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

C20H34N4O3 — CID 110046087

About 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110046087) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
• PubChem CID: 110046087
• Molecular Formula: C20H34N4O3
• Molecular Weight: 378.52 g/mol
• Exact Mass: 378.26
• IUPAC Name: 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
• SMILES: CCC(C)Oc1cc(C)ccc1C/N=C(\NCCOC)NCC(=O)N(C)C
• InChI: InChI=1S/C20H34N4O3/c1-7-16(3)27-18-12-15(2)8-9-17(18)13-22-20(21-10-11-26-6)23-14-19(25)24(4)5/h8-9,12,16H,7,10-11,13-14H2,1-6H3,(H2,21,22,23)
• InChIKey: BIDWACOJANAAPD-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.52
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110046087) is 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is CCC(C)Oc1cc(C)ccc1C/N=C(\NCCOC)NCC(=O)N(C)C.

What is the InChIKey of 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?

The InChIKey is BIDWACOJANAAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-7-16(3)27-18-12-15(2)8-9-17(18)13-22-20(21-10-11-26-6)23-14-19(25)24(4)5/h8-9,12,16H,7,10-11,13-14H2,1-6H3,(H2,21,22,23).

What are the key properties of 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?

2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 378.52 g/mol, XLogP of 1.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110046087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).