N-[3-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

C21H24IN5O2 — CID 110970616

IUPACN-[3-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)NCc1ccccn1.I
InChIInChI=1S/C21H23N5O2.HI/c1-2-22-21(25-15-18-8-3-4-11-23-18)24-14-16-7-5-9-17(13-16)26-20(27)19-10-6-12-28-19;/h3-13H,2,14-15H2,1H3,(H,26,27)(H2,22,24,25);1H
InChIKeyMKNDUYUUPIXSLC-UHFFFAOYSA-N
MW505.36 g/mol
LogP3.80
Rot. Bonds7

About N-[3-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

N-[3-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 110970616) has the molecular formula C21H24IN5O2 and a molecular weight of 505.36 g/mol. Its IUPAC name is N-[3-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
PubChem CID110970616
Molecular FormulaC21H24IN5O2
Molecular Weight505.36 g/mol
Exact Mass505.10
IUPAC NameN-[3-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)NCc1ccccn1.I
InChIInChI=1S/C21H23N5O2.HI/c1-2-22-21(25-15-18-8-3-4-11-23-18)24-14-16-7-5-9-17(13-16)26-20(27)19-10-6-12-28-19;/h3-13H,2,14-15H2,1H3,(H,26,27)(H2,22,24,25);1H
InChIKeyMKNDUYUUPIXSLC-UHFFFAOYSA-N
XLogP3.80
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.36
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110954454
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;hydroiodide
CID 111226100
N-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111130691
N-[3-[[[ethylamino(propylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111226101
N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111231561
N-[3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111216115
N-[3-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109416851
N-[3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111123845
N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]furan-2-carboxamide
CID 17297031
N-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111901585
N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111943222

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 110970616) is N-[3-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)NCc1ccccn1.I.
What is the InChIKey of N-[3-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The InChIKey is MKNDUYUUPIXSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2.HI/c1-2-22-21(25-15-18-8-3-4-11-23-18)24-14-16-7-5-9-17(13-16)26-20(27)19-10-6-12-28-19;/h3-13H,2,14-15H2,1H3,(H,26,27)(H2,22,24,25);1H.
What are the key properties of N-[3-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
N-[3-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 505.36 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 110970616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).