2-[[N-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C23H30N4O3 — CID 110049222

About 2-[[N-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110049222) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[[N-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[N-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
• PubChem CID: 110049222
• Molecular Formula: C23H30N4O3
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.23
• IUPAC Name: 2-[[N-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
• SMILES: COc1ccc(C/N=C(\NCC(=O)N(C)C)NC(C)C2COc3ccccc32)cc1
• InChI: InChI=1S/C23H30N4O3/c1-16(20-15-30-21-8-6-5-7-19(20)21)26-23(25-14-22(28)27(2)3)24-13-17-9-11-18(29-4)12-10-17/h5-12,16,20H,13-15H2,1-4H3,(H2,24,25,26)
• InChIKey: ZZIDJXRUPGRTKF-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	2.38
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[N-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110049222) is 2-[[N-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[N-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[N-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is COc1ccc(C/N=C(\NCC(=O)N(C)C)NC(C)C2COc3ccccc32)cc1.

What is the InChIKey of 2-[[N-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?

The InChIKey is ZZIDJXRUPGRTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-16(20-15-30-21-8-6-5-7-19(20)21)26-23(25-14-22(28)27(2)3)24-13-17-9-11-18(29-4)12-10-17/h5-12,16,20H,13-15H2,1-4H3,(H2,24,25,26).

What are the key properties of 2-[[N-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?

2-[[N-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 410.52 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110049222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).