N,N-diethyl-4-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide

C23H32FIN4O — CID 111285186

IUPACN,N-diethyl-4-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C23H31FN4O.HI/c1-5-25-23(27(4)17-19-9-8-10-21(24)15-19)26-16-18-11-13-20(14-12-18)22(29)28(6-2)7-3;/h8-15H,5-7,16-17H2,1-4H3,(H,25,26);1H
InChIKeyNLQHEXWOQAJGCL-UHFFFAOYSA-N
MW526.44 g/mol
LogP4.52
Rot. Bonds8

About N,N-diethyl-4-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide

N,N-diethyl-4-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111285186) has the molecular formula C23H32FIN4O and a molecular weight of 526.44 g/mol. Its IUPAC name is N,N-diethyl-4-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-4-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111285186
Molecular FormulaC23H32FIN4O
Molecular Weight526.44 g/mol
Exact Mass526.16
IUPAC NameN,N-diethyl-4-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C23H31FN4O.HI/c1-5-25-23(27(4)17-19-9-8-10-21(24)15-19)26-16-18-11-13-20(14-12-18)22(29)28(6-2)7-3;/h8-15H,5-7,16-17H2,1-4H3,(H,25,26);1H
InChIKeyNLQHEXWOQAJGCL-UHFFFAOYSA-N
XLogP4.52
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
CID 110950330
N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010475
N-ethyl-3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide
CID 111307230
3-ethyl-1-[(3-fluorophenyl)methyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111285874
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111286076
3-ethyl-1-[(4-fluorophenyl)methyl]-2-[(3-hydroxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307519
N,N-diethyl-4-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 109425385
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-prop-2-enylguanidine;hydroiodide
CID 111285056
4-[[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111282946
2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111306975
N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbenzamide
CID 78800898
3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285941

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N,N-diethyl-4-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111285186) is N,N-diethyl-4-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-4-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N,N-diethyl-4-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)N(C)Cc1cccc(F)c1.I.
What is the InChIKey of N,N-diethyl-4-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is NLQHEXWOQAJGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O.HI/c1-5-25-23(27(4)17-19-9-8-10-21(24)15-19)26-16-18-11-13-20(14-12-18)22(29)28(6-2)7-3;/h8-15H,5-7,16-17H2,1-4H3,(H,25,26);1H.
What are the key properties of N,N-diethyl-4-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
N,N-diethyl-4-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 526.44 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111285186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).