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

C23H28N4O3 — CID 110038287

IUPAC2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(C/N=C(\NCC(=O)N(C)C)NC(C)c2cc3ccccc3o2)cc1
InChIInChI=1S/C23H28N4O3/c1-16(21-13-18-7-5-6-8-20(18)30-21)26-23(25-15-22(28)27(2)3)24-14-17-9-11-19(29-4)12-10-17/h5-13,16H,14-15H2,1-4H3,(H2,24,25,26)
InChIKeyFCHDISILWITWIJ-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.33
Rot. Bonds7

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

2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110038287) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110038287
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(C/N=C(\NCC(=O)N(C)C)NC(C)c2cc3ccccc3o2)cc1
InChIInChI=1S/C23H28N4O3/c1-16(21-13-18-7-5-6-8-20(18)30-21)26-23(25-15-22(28)27(2)3)24-14-17-9-11-19(29-4)12-10-17/h5-13,16H,14-15H2,1-4H3,(H2,24,25,26)
InChIKeyFCHDISILWITWIJ-UHFFFAOYSA-N
XLogP3.33
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038306
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768575
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 9366106
2-[[N-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110049222
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111182548
2-[[[1-(1-benzofuran-2-yl)ethylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111378156
1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 110021238
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111378176
2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501433
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111841910
2-[[N'-benzyl-N-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111641258
4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(1-phenylethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111545959

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110038287) is 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is COc1ccc(C/N=C(\NCC(=O)N(C)C)NC(C)c2cc3ccccc3o2)cc1.
What is the InChIKey of 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is FCHDISILWITWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-16(21-13-18-7-5-6-8-20(18)30-21)26-23(25-15-22(28)27(2)3)24-14-17-9-11-19(29-4)12-10-17/h5-13,16H,14-15H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 408.50 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110038287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).