3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide

C22H30F2IN5O — CID 111902002

IUPAC3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C22H29F2N5O.HI/c1-4-25-22(28-15-18-13-19(23)8-9-20(18)24)27-14-16-6-5-7-17(12-16)21(30)26-10-11-29(2)3;/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H,26,30)(H2,25,27,28);1H
InChIKeyHQSFGHLGSJSTSF-UHFFFAOYSA-N
MW545.42 g/mol
LogP3.13
Rot. Bonds9

About 3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide

3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide (PubChem CID 111902002) has the molecular formula C22H30F2IN5O and a molecular weight of 545.42 g/mol. Its IUPAC name is 3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
PubChem CID111902002
Molecular FormulaC22H30F2IN5O
Molecular Weight545.42 g/mol
Exact Mass545.15
IUPAC Name3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C22H29F2N5O.HI/c1-4-25-22(28-15-18-13-19(23)8-9-20(18)24)27-14-16-6-5-7-17(12-16)21(30)26-10-11-29(2)3;/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H,26,30)(H2,25,27,28);1H
InChIKeyHQSFGHLGSJSTSF-UHFFFAOYSA-N
XLogP3.13
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.42
LogP ≤ 53.13
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111233342
N-tert-butyl-3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111903514
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(5-ethylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111956696
3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111357797
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111681394
1-[(2,5-difluorophenyl)methyl]-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine
CID 111903571
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111001082
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111684316
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111535035
3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111240726
N-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111944108
3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111901758

Frequently Asked Questions

What is the IUPAC name of 3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide (CID 111902002) is 3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)NCc1cc(F)ccc1F.I.
What is the InChIKey of 3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
The InChIKey is HQSFGHLGSJSTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N5O.HI/c1-4-25-22(28-15-18-13-19(23)8-9-20(18)24)27-14-16-6-5-7-17(12-16)21(30)26-10-11-29(2)3;/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H,26,30)(H2,25,27,28);1H.
What are the key properties of 3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide has a molecular weight of 545.42 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111902002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).