N-ethyl-3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide

C21H27FN4O — CID 111307230

IUPACN-ethyl-3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)N(C)Cc2ccc(F)cc2)c1
InChIInChI=1S/C21H27FN4O/c1-4-23-20(27)18-8-6-7-17(13-18)14-25-21(24-5-2)26(3)15-16-9-11-19(22)12-10-16/h6-13H,4-5,14-15H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyCXOQTDSABDJRDF-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.17
Rot. Bonds7

About N-ethyl-3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide

N-ethyl-3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide (PubChem CID 111307230) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is N-ethyl-3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide
PubChem CID111307230
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC NameN-ethyl-3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)N(C)Cc2ccc(F)cc2)c1
InChIInChI=1S/C21H27FN4O/c1-4-23-20(27)18-8-6-7-17(13-18)14-25-21(24-5-2)26(3)15-16-9-11-19(22)12-10-16/h6-13H,4-5,14-15H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyCXOQTDSABDJRDF-UHFFFAOYSA-N
XLogP3.17
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-[[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111288201
3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111288961
3-ethyl-1-[(4-fluorophenyl)methyl]-2-[(3-hydroxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307519
3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111271375
3-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110950673
3-[[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111299166
2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111306975
N,N-diethyl-4-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111285186
3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111281177
3-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111307884
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide
CID 111282657
3-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111241462

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of N-ethyl-3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide (CID 111307230) is N-ethyl-3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N-ethyl-3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide is CCNC(=O)c1cccc(C/N=C(\NCC)N(C)Cc2ccc(F)cc2)c1.
What is the InChIKey of N-ethyl-3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide?
The InChIKey is CXOQTDSABDJRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-4-23-20(27)18-8-6-7-17(13-18)14-25-21(24-5-2)26(3)15-16-9-11-19(22)12-10-16/h6-13H,4-5,14-15H2,1-3H3,(H,23,27)(H,24,25).
What are the key properties of N-ethyl-3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide?
N-ethyl-3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide has a molecular weight of 370.47 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111307230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).