N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide

C21H25F3N4O2 — CID 111267325

IUPACN-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCNC(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H25F3N4O2/c1-3-25-20(28-14-15-5-4-6-17(13-15)21(22,23)24)27-12-11-26-19(29)16-7-9-18(30-2)10-8-16/h4-10,13H,3,11-12,14H2,1-2H3,(H,26,29)(H2,25,27,28)
InChIKeyZLBLXAAAOITEMC-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.20
Rot. Bonds8

About N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide

N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide (PubChem CID 111267325) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
PubChem CID111267325
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC NameN-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCNC(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H25F3N4O2/c1-3-25-20(28-14-15-5-4-6-17(13-15)21(22,23)24)27-12-11-26-19(29)16-7-9-18(30-2)10-8-16/h4-10,13H,3,11-12,14H2,1-2H3,(H,26,29)(H2,25,27,28)
InChIKeyZLBLXAAAOITEMC-UHFFFAOYSA-N
XLogP3.20
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.20
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

N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111420687
N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111267166
N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111268302
2-chloro-N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111267791
N-[2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111845164
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111250826
1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268506
N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111268454
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111420027
1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111152142
N-[2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111131727
N-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111267445

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide (CID 111267325) is N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCNC(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide?
The InChIKey is ZLBLXAAAOITEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-3-25-20(28-14-15-5-4-6-17(13-15)21(22,23)24)27-12-11-26-19(29)16-7-9-18(30-2)10-8-16/h4-10,13H,3,11-12,14H2,1-2H3,(H,26,29)(H2,25,27,28).
What are the key properties of N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide?
N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide has a molecular weight of 422.45 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 111267325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).