5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide

C17H19F3N4O2 — CID 111908389

IUPAC5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccc(C(N)=O)o1
InChIInChI=1S/C17H19F3N4O2/c1-2-22-16(24-10-13-6-7-14(26-13)15(21)25)23-9-11-4-3-5-12(8-11)17(18,19)20/h3-8H,2,9-10H2,1H3,(H2,21,25)(H2,22,23,24)
InChIKeyGEBKMTYSCPEBCK-UHFFFAOYSA-N
MW368.36 g/mol
LogP2.65
Rot. Bonds6

About 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide

5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide (PubChem CID 111908389) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide
PubChem CID111908389
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Name5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccc(C(N)=O)o1
InChIInChI=1S/C17H19F3N4O2/c1-2-22-16(24-10-13-6-7-14(26-13)15(21)25)23-9-11-4-3-5-12(8-11)17(18,19)20/h3-8H,2,9-10H2,1H3,(H2,21,25)(H2,22,23,24)
InChIKeyGEBKMTYSCPEBCK-UHFFFAOYSA-N
XLogP2.65
TPSA92.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111267750
5-[[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908312
methyl 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111267460
N-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111267445
5-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908254
5-[[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908382
1-ethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267486
N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111268302
N-[4-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111267559
2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111268519
2-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111268401
1-(cyclopropylmethyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267493

Frequently Asked Questions

What is the IUPAC name of 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide?
The IUPAC name of 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide (CID 111908389) is 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide?
The canonical SMILES for 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccc(C(N)=O)o1.
What is the InChIKey of 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide?
The InChIKey is GEBKMTYSCPEBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c1-2-22-16(24-10-13-6-7-14(26-13)15(21)25)23-9-11-4-3-5-12(8-11)17(18,19)20/h3-8H,2,9-10H2,1H3,(H2,21,25)(H2,22,23,24).
What are the key properties of 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide?
5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide has a molecular weight of 368.36 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide is sourced from PubChem (CID 111908389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).