2-[[N-[2-(4-fluorophenoxy)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C22H29FN4O3 — CID 111979925

IUPAC2-[[N-[2-(4-fluorophenoxy)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(C/N=C(/NCC(=O)N(C)C)NCC(C)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C22H29FN4O3/c1-16(30-20-11-7-18(23)8-12-20)13-24-22(26-15-21(28)27(2)3)25-14-17-5-9-19(29-4)10-6-17/h5-12,16H,13-15H2,1-4H3,(H2,24,25,26)
InChIKeySGVIBERYLHNTKS-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.43
Rot. Bonds9

About 2-[[N-[2-(4-fluorophenoxy)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-[2-(4-fluorophenoxy)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111979925) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[[N-[2-(4-fluorophenoxy)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-[2-(4-fluorophenoxy)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111979925
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC Name2-[[N-[2-(4-fluorophenoxy)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(C/N=C(/NCC(=O)N(C)C)NCC(C)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C22H29FN4O3/c1-16(30-20-11-7-18(23)8-12-20)13-24-22(26-15-21(28)27(2)3)25-14-17-5-9-19(29-4)10-6-17/h5-12,16H,13-15H2,1-4H3,(H2,24,25,26)
InChIKeySGVIBERYLHNTKS-UHFFFAOYSA-N
XLogP2.43
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.43
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'-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768575
2-[[N'-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111753588
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111182548
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111233480
2-[[N'-benzyl-N-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111502476
2-[[N-(2-ethoxyethyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842560
2-[[N'-benzyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111502474
2-[[ethylamino-[2-(4-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111788641
2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842850
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111841910
2-[[[2-(4-fluorophenoxy)propylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111544979
N-tert-butyl-2-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111842493

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(4-fluorophenoxy)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-[2-(4-fluorophenoxy)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111979925) is 2-[[N-[2-(4-fluorophenoxy)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-[2-(4-fluorophenoxy)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-[2-(4-fluorophenoxy)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is COc1ccc(C/N=C(/NCC(=O)N(C)C)NCC(C)Oc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[N-[2-(4-fluorophenoxy)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is SGVIBERYLHNTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-16(30-20-11-7-18(23)8-12-20)13-24-22(26-15-21(28)27(2)3)25-14-17-5-9-19(29-4)10-6-17/h5-12,16H,13-15H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-[[N-[2-(4-fluorophenoxy)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-[2-(4-fluorophenoxy)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 416.50 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(4-fluorophenoxy)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111979925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).