3-fluoro-N-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide

C22H29FN4O2 — CID 111389665

IUPAC3-fluoro-N-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(C)c(F)c1)NCCc1cc(C)ccc1OC
InChIInChI=1S/C22H29FN4O2/c1-15-5-8-20(29-4)17(13-15)9-10-26-22(24-3)27-12-11-25-21(28)18-7-6-16(2)19(23)14-18/h5-8,13-14H,9-12H2,1-4H3,(H,25,28)(H2,24,26,27)
InChIKeyRIPDVAXLCQTPCB-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.59
Rot. Bonds8

About 3-fluoro-N-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide

3-fluoro-N-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide (PubChem CID 111389665) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is 3-fluoro-N-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide
PubChem CID111389665
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC Name3-fluoro-N-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(C)c(F)c1)NCCc1cc(C)ccc1OC
InChIInChI=1S/C22H29FN4O2/c1-15-5-8-20(29-4)17(13-15)9-10-26-22(24-3)27-12-11-25-21(28)18-7-6-16(2)19(23)14-18/h5-8,13-14H,9-12H2,1-4H3,(H,25,28)(H2,24,26,27)
InChIKeyRIPDVAXLCQTPCB-UHFFFAOYSA-N
XLogP2.59
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.59
H-Bond Donors ≤ 53
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

4-methoxy-N-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111388789
3-methoxy-N-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111388411
3-fluoro-N-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide
CID 111362993
methyl 4-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111389493
methyl 4-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162367
3-fluoro-N-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide;hydroiodide
CID 111229306
1-[2-(2-methoxyethoxy)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111388811
N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
CID 110914733
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778874
N-ethyl-3-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111389034
4-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111389661
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110979349

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide?
The IUPAC name of 3-fluoro-N-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide (CID 111389665) is 3-fluoro-N-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide.
What is the SMILES notation for 3-fluoro-N-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide?
The canonical SMILES for 3-fluoro-N-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide is C/N=C(/NCCNC(=O)c1ccc(C)c(F)c1)NCCc1cc(C)ccc1OC.
What is the InChIKey of 3-fluoro-N-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide?
The InChIKey is RIPDVAXLCQTPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-15-5-8-20(29-4)17(13-15)9-10-26-22(24-3)27-12-11-25-21(28)18-7-6-16(2)19(23)14-18/h5-8,13-14H,9-12H2,1-4H3,(H,25,28)(H2,24,26,27).
What are the key properties of 3-fluoro-N-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide?
3-fluoro-N-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide has a molecular weight of 400.50 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide is sourced from PubChem (CID 111389665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).