N-tert-butyl-2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]acetamide;hydroiodide

C17H28FIN4O — CID 111306891

IUPACN-tert-butyl-2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C17H27FN4O.HI/c1-6-19-16(20-11-15(23)21-17(2,3)4)22(5)12-13-7-9-14(18)10-8-13;/h7-10H,6,11-12H2,1-5H3,(H,19,20)(H,21,23);1H
InChIKeyOQDAJIDNXUGLGZ-UHFFFAOYSA-N
MW450.34 g/mol
LogP2.76
Rot. Bonds5

About N-tert-butyl-2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111306891) has the molecular formula C17H28FIN4O and a molecular weight of 450.34 g/mol. Its IUPAC name is N-tert-butyl-2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID111306891
Molecular FormulaC17H28FIN4O
Molecular Weight450.34 g/mol
Exact Mass450.13
IUPAC NameN-tert-butyl-2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C17H27FN4O.HI/c1-6-19-16(20-11-15(23)21-17(2,3)4)22(5)12-13-7-9-14(18)10-8-13;/h7-10H,6,11-12H2,1-5H3,(H,19,20)(H,21,23);1H
InChIKeyOQDAJIDNXUGLGZ-UHFFFAOYSA-N
XLogP2.76
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 52.76
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
CID 111292940
N-cyclohexyl-2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]acetamide
CID 111307762
N-[2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111306635
2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111306975
2-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111283428
3-ethyl-1-[(4-fluorophenyl)methyl]-2-[(3-hydroxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307519
N-ethyl-3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide
CID 111307230
N-tert-butyl-2-[[N-ethyl-N'-[2-(4-fluorophenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111497878
2-(cyclopropylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111306922
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111307457
N-benzyl-2-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]acetamide
CID 111299261
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111307280

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]acetamide;hydroiodide (CID 111306891) is N-tert-butyl-2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)N(C)Cc1ccc(F)cc1.I.
What is the InChIKey of N-tert-butyl-2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is OQDAJIDNXUGLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O.HI/c1-6-19-16(20-11-15(23)21-17(2,3)4)22(5)12-13-7-9-14(18)10-8-13;/h7-10H,6,11-12H2,1-5H3,(H,19,20)(H,21,23);1H.
What are the key properties of N-tert-butyl-2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 450.34 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111306891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).