tert-butyl 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]acetate;hydroiodide

C17H26FIN4O2 — CID 111801469

IUPACtert-butyl 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]acetate;hydroiodide
SMILESCC(C)(C)OC(=O)C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C17H25FN4O2.HI/c1-17(2,3)24-15(23)12-20-16(19)22-10-8-21(9-11-22)14-6-4-13(18)5-7-14;/h4-7H,8-12H2,1-3H3,(H2,19,20);1H
InChIKeyWXBCHTABGPDWKV-UHFFFAOYSA-N
MW464.32 g/mol
LogP2.22
Rot. Bonds3

About tert-butyl 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]acetate;hydroiodide

tert-butyl 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]acetate;hydroiodide (PubChem CID 111801469) has the molecular formula C17H26FIN4O2 and a molecular weight of 464.32 g/mol. Its IUPAC name is tert-butyl 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]acetate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]acetate;hydroiodide
PubChem CID111801469
Molecular FormulaC17H26FIN4O2
Molecular Weight464.32 g/mol
Exact Mass464.11
IUPAC Nametert-butyl 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]acetate;hydroiodide
SMILESCC(C)(C)OC(=O)C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C17H25FN4O2.HI/c1-17(2,3)24-15(23)12-20-16(19)22-10-8-21(9-11-22)14-6-4-13(18)5-7-14;/h4-7H,8-12H2,1-3H3,(H2,19,20);1H
InChIKeyWXBCHTABGPDWKV-UHFFFAOYSA-N
XLogP2.22
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
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

tert-butyl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
CID 111804949
tert-butyl 2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]acetate;hydroiodide
CID 119146782
tert-butyl 2-[[amino(morpholin-4-yl)methylidene]amino]acetate;hydroiodide
CID 119146780
4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111088954
4-(4-fluorophenyl)-N'-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111040310
2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111819681
tert-butyl 4-[N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111089332
methyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111086172
N'-(2-chloroprop-2-enyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119147921
4-(4-fluorophenyl)-N'-(2-methyl-2-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 111752144
2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylacetamide
CID 119117612
N'-(2-bromoprop-2-enyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119120602

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]acetate;hydroiodide?
The IUPAC name of tert-butyl 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]acetate;hydroiodide (CID 111801469) is tert-butyl 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]acetate;hydroiodide.
What is the SMILES notation for tert-butyl 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]acetate;hydroiodide?
The canonical SMILES for tert-butyl 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]acetate;hydroiodide is CC(C)(C)OC(=O)C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I.
What is the InChIKey of tert-butyl 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]acetate;hydroiodide?
The InChIKey is WXBCHTABGPDWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4O2.HI/c1-17(2,3)24-15(23)12-20-16(19)22-10-8-21(9-11-22)14-6-4-13(18)5-7-14;/h4-7H,8-12H2,1-3H3,(H2,19,20);1H.
What are the key properties of tert-butyl 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]acetate;hydroiodide?
tert-butyl 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]acetate;hydroiodide has a molecular weight of 464.32 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]acetate;hydroiodide is sourced from PubChem (CID 111801469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).