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

C23H23F3N4O2 — CID 111267559

IUPACN-[4-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C23H23F3N4O2/c1-2-27-22(29-15-17-5-3-6-18(13-17)23(24,25)26)28-14-16-8-10-19(11-9-16)30-21(31)20-7-4-12-32-20/h3-13H,2,14-15H2,1H3,(H,30,31)(H2,27,28,29)
InChIKeyNIIJPDMEKAFQGA-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.81
Rot. Bonds7

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

N-[4-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 111267559) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[4-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID111267559
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC NameN-[4-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C23H23F3N4O2/c1-2-27-22(29-15-17-5-3-6-18(13-17)23(24,25)26)28-14-16-8-10-19(11-9-16)30-21(31)20-7-4-12-32-20/h3-13H,2,14-15H2,1H3,(H,30,31)(H2,27,28,29)
InChIKeyNIIJPDMEKAFQGA-UHFFFAOYSA-N
XLogP4.81
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.81
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

N-[4-[[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111853972
N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111231561
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110954454
N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111846594
N-[4-[[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111853971
N-[4-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111249878
N-[4-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111244092
N-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111130691
N-[4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110937518
N-[4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111940574
N-[3-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110938639
N-[4-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111268108

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide (CID 111267559) is N-[4-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccc(NC(=O)c2ccco2)cc1.
What is the InChIKey of N-[4-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is NIIJPDMEKAFQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-2-27-22(29-15-17-5-3-6-18(13-17)23(24,25)26)28-14-16-8-10-19(11-9-16)30-21(31)20-7-4-12-32-20/h3-13H,2,14-15H2,1H3,(H,30,31)(H2,27,28,29).
What are the key properties of N-[4-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
N-[4-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 111267559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).