ethyl 4-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]butanoate

C17H26FN3O2 — CID 111847049

IUPACethyl 4-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]butanoate
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCCCC(=O)OCC
InChIInChI=1S/C17H26FN3O2/c1-4-19-17(20-10-6-7-16(22)23-5-2)21-12-14-9-8-13(3)15(18)11-14/h8-9,11H,4-7,10,12H2,1-3H3,(H2,19,20,21)
InChIKeyCLLMCMDFBTTZTR-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.53
Rot. Bonds8

About ethyl 4-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]butanoate

ethyl 4-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]butanoate (PubChem CID 111847049) has the molecular formula C17H26FN3O2 and a molecular weight of 323.41 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]butanoate
PubChem CID111847049
Molecular FormulaC17H26FN3O2
Molecular Weight323.41 g/mol
Exact Mass323.20
IUPAC Nameethyl 4-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]butanoate
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCCCC(=O)OCC
InChIInChI=1S/C17H26FN3O2/c1-4-19-17(20-10-6-7-16(22)23-5-2)21-12-14-9-8-13(3)15(18)11-14/h8-9,11H,4-7,10,12H2,1-3H3,(H2,19,20,21)
InChIKeyCLLMCMDFBTTZTR-UHFFFAOYSA-N
XLogP2.53
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111151762
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111202317
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111151761
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110976361
propan-2-yl 3-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]propanoate
CID 111844433
methyl 5-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]pentanoate
CID 111854026
ethyl 4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111183903
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111846475
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111366321
ethyl 7-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate
CID 111183702
4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111844451
ethyl 4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111636706

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]butanoate (CID 111847049) is ethyl 4-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]butanoate is CCN/C(=N\Cc1ccc(C)c(F)c1)NCCCC(=O)OCC.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]butanoate?
The InChIKey is CLLMCMDFBTTZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O2/c1-4-19-17(20-10-6-7-16(22)23-5-2)21-12-14-9-8-13(3)15(18)11-14/h8-9,11H,4-7,10,12H2,1-3H3,(H2,19,20,21).
What are the key properties of ethyl 4-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]butanoate?
ethyl 4-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]butanoate has a molecular weight of 323.41 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]butanoate is sourced from PubChem (CID 111847049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).