3-[[[[[2-(difluoromethoxy)-4-propoxyphenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

C22H29F2IN4O3 — CID 109451686

IUPAC3-[[[[[2-(difluoromethoxy)-4-propoxyphenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCCOc1ccc(CN/C(=N/Cc2cccc(C(N)=O)c2)NCC)c(OC(F)F)c1.I
InChIInChI=1S/C22H28F2N4O3.HI/c1-3-10-30-18-9-8-17(19(12-18)31-21(23)24)14-28-22(26-4-2)27-13-15-6-5-7-16(11-15)20(25)29;/h5-9,11-12,21H,3-4,10,13-14H2,1-2H3,(H2,25,29)(H2,26,27,28);1H
InChIKeyLHBXMSUUMXLSAE-UHFFFAOYSA-N
MW562.40 g/mol
LogP4.05
Rot. Bonds11

About 3-[[[[[2-(difluoromethoxy)-4-propoxyphenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

3-[[[[[2-(difluoromethoxy)-4-propoxyphenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 109451686) has the molecular formula C22H29F2IN4O3 and a molecular weight of 562.40 g/mol. Its IUPAC name is 3-[[[[[2-(difluoromethoxy)-4-propoxyphenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[[[2-(difluoromethoxy)-4-propoxyphenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID109451686
Molecular FormulaC22H29F2IN4O3
Molecular Weight562.40 g/mol
Exact Mass562.13
IUPAC Name3-[[[[[2-(difluoromethoxy)-4-propoxyphenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCCOc1ccc(CN/C(=N/Cc2cccc(C(N)=O)c2)NCC)c(OC(F)F)c1.I
InChIInChI=1S/C22H28F2N4O3.HI/c1-3-10-30-18-9-8-17(19(12-18)31-21(23)24)14-28-22(26-4-2)27-13-15-6-5-7-16(11-15)20(25)29;/h5-9,11-12,21H,3-4,10,13-14H2,1-2H3,(H2,25,29)(H2,26,27,28);1H
InChIKeyLHBXMSUUMXLSAE-UHFFFAOYSA-N
XLogP4.05
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.40
LogP ≤ 54.05
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

3-[[[[[2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111866349
3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111709225
3-[[[[[2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111865424
2-[3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111990086
3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111360128
3-[[[[(2,4-dichlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111197903
3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111173987
1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111500506
3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111173988
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111878340
3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111865561
3-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide
CID 111890141

Frequently Asked Questions

What is the IUPAC name of 3-[[[[[2-(difluoromethoxy)-4-propoxyphenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[[[2-(difluoromethoxy)-4-propoxyphenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 109451686) is 3-[[[[[2-(difluoromethoxy)-4-propoxyphenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[[[2-(difluoromethoxy)-4-propoxyphenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[[[2-(difluoromethoxy)-4-propoxyphenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCCOc1ccc(CN/C(=N/Cc2cccc(C(N)=O)c2)NCC)c(OC(F)F)c1.I.
What is the InChIKey of 3-[[[[[2-(difluoromethoxy)-4-propoxyphenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is LHBXMSUUMXLSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O3.HI/c1-3-10-30-18-9-8-17(19(12-18)31-21(23)24)14-28-22(26-4-2)27-13-15-6-5-7-16(11-15)20(25)29;/h5-9,11-12,21H,3-4,10,13-14H2,1-2H3,(H2,25,29)(H2,26,27,28);1H.
What are the key properties of 3-[[[[[2-(difluoromethoxy)-4-propoxyphenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
3-[[[[[2-(difluoromethoxy)-4-propoxyphenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 562.40 g/mol, XLogP of 4.05, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[[2-(difluoromethoxy)-4-propoxyphenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 109451686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).