2-[[N'-benzyl-N-(3-ethoxy-4-methoxyphenyl)carbamimidoyl]amino]-N,N-dimethylacetamide

C21H28N4O3 — CID 110044813

IUPAC2-[[N'-benzyl-N-(3-ethoxy-4-methoxyphenyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCOc1cc(N/C(=N/Cc2ccccc2)NCC(=O)N(C)C)ccc1OC
InChIInChI=1S/C21H28N4O3/c1-5-28-19-13-17(11-12-18(19)27-4)24-21(23-15-20(26)25(2)3)22-14-16-9-7-6-8-10-16/h6-13H,5,14-15H2,1-4H3,(H2,22,23,24)
InChIKeyVRQZODJZTPKUCW-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.74
Rot. Bonds8

About 2-[[N'-benzyl-N-(3-ethoxy-4-methoxyphenyl)carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-benzyl-N-(3-ethoxy-4-methoxyphenyl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110044813) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-(3-ethoxy-4-methoxyphenyl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-benzyl-N-(3-ethoxy-4-methoxyphenyl)carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110044813
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name2-[[N'-benzyl-N-(3-ethoxy-4-methoxyphenyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCOc1cc(N/C(=N/Cc2ccccc2)NCC(=O)N(C)C)ccc1OC
InChIInChI=1S/C21H28N4O3/c1-5-28-19-13-17(11-12-18(19)27-4)24-21(23-15-20(26)25(2)3)22-14-16-9-7-6-8-10-16/h6-13H,5,14-15H2,1-4H3,(H2,22,23,24)
InChIKeyVRQZODJZTPKUCW-UHFFFAOYSA-N
XLogP2.74
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.74
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'-benzyl-N-(3,4-dimethoxyphenyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110044761
2-[[(3-ethoxy-4-methoxyanilino)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110044823
2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364411
2-[[(3-ethoxy-4-methoxyanilino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044842
2-[[N-butyl-N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111200525
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 110966560
2-[[N-ethyl-N'-[(4-methoxy-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365618
2-[[butylamino-(3,4-dimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide
CID 110044769
2-amino-N-(3-ethoxy-4-methoxyphenyl)-3-phenylpropanamide
CID 119286174
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide;hydroiodide
CID 110966559
2-[[N'-benzyl-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045951
2-[(N'-benzyl-N-cyclopent-3-en-1-ylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 110047174

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-benzyl-N-(3-ethoxy-4-methoxyphenyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-benzyl-N-(3-ethoxy-4-methoxyphenyl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110044813) is 2-[[N'-benzyl-N-(3-ethoxy-4-methoxyphenyl)carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-benzyl-N-(3-ethoxy-4-methoxyphenyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-benzyl-N-(3-ethoxy-4-methoxyphenyl)carbamimidoyl]amino]-N,N-dimethylacetamide is CCOc1cc(N/C(=N/Cc2ccccc2)NCC(=O)N(C)C)ccc1OC.
What is the InChIKey of 2-[[N'-benzyl-N-(3-ethoxy-4-methoxyphenyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is VRQZODJZTPKUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-5-28-19-13-17(11-12-18(19)27-4)24-21(23-15-20(26)25(2)3)22-14-16-9-7-6-8-10-16/h6-13H,5,14-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[[N'-benzyl-N-(3-ethoxy-4-methoxyphenyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-benzyl-N-(3-ethoxy-4-methoxyphenyl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 384.48 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-benzyl-N-(3-ethoxy-4-methoxyphenyl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110044813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).