N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide

C22H23FN4O2 — CID 111231561

IUPACN-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)NCc1ccc(F)cc1
InChIInChI=1S/C22H23FN4O2/c1-2-24-22(25-14-16-8-10-18(23)11-9-16)26-15-17-5-3-6-19(13-17)27-21(28)20-7-4-12-29-20/h3-13H,2,14-15H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyKUXLBDUCMHKIJH-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.93
Rot. Bonds7

About N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide

N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 111231561) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID111231561
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC NameN-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)NCc1ccc(F)cc1
InChIInChI=1S/C22H23FN4O2/c1-2-24-22(25-14-16-8-10-18(23)11-9-16)26-15-17-5-3-6-19(13-17)27-21(28)20-7-4-12-29-20/h3-13H,2,14-15H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyKUXLBDUCMHKIJH-UHFFFAOYSA-N
XLogP3.93
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.93
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-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110954454
N-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111130691
N-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111901585
N-[3-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110938639
N-[3-[[[ethylamino(propylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111226101
N-[4-[[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111853972
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-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111267559
N-[3-[[[ethylamino(propylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111226100
N-[3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111216115
N-[4-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111249878

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide (CID 111231561) is N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide is CCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)NCc1ccc(F)cc1.
What is the InChIKey of N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is KUXLBDUCMHKIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-2-24-22(25-14-16-8-10-18(23)11-9-16)26-15-17-5-3-6-19(13-17)27-21(28)20-7-4-12-29-20/h3-13H,2,14-15H2,1H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide?
N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 111231561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).