methyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide

C17H26FIN4O2 — CID 111086172

IUPACmethyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
SMILESCOC(=O)CCCC/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C17H25FN4O2.HI/c1-24-16(23)4-2-3-9-20-17(19)22-12-10-21(11-13-22)15-7-5-14(18)6-8-15;/h5-8H,2-4,9-13H2,1H3,(H2,19,20);1H
InChIKeyBZEREGOTNZNMJU-UHFFFAOYSA-N
MW464.32 g/mol
LogP2.22
Rot. Bonds6

About methyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide

methyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide (PubChem CID 111086172) has the molecular formula C17H26FIN4O2 and a molecular weight of 464.32 g/mol. Its IUPAC name is methyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
PubChem CID111086172
Molecular FormulaC17H26FIN4O2
Molecular Weight464.32 g/mol
Exact Mass464.11
IUPAC Namemethyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
SMILESCOC(=O)CCCC/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C17H25FN4O2.HI/c1-24-16(23)4-2-3-9-20-17(19)22-12-10-21(11-13-22)15-7-5-14(18)6-8-15;/h5-8H,2-4,9-13H2,1H3,(H2,19,20);1H
InChIKeyBZEREGOTNZNMJU-UHFFFAOYSA-N
XLogP2.22
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
CID 111804949
propan-2-yl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate
CID 111037134
4-(4-fluorophenyl)-N'-(4-propan-2-yloxybutyl)piperazine-1-carboximidamide;hydroiodide
CID 110029201
4-(4-fluorophenyl)-N'-(6-methylsulfanylhexyl)piperazine-1-carboximidamide;hydroiodide
CID 110032064
4-(4-fluorophenyl)-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 111059813
N'-(3-butoxypropyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111025856
N'-[3-(ethylsulfonylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111093532
3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
CID 111068257
methyl 7-[[amino(morpholin-4-yl)methylidene]amino]heptanoate;hydroiodide
CID 111040526
tert-butyl 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]acetate;hydroiodide
CID 111801469
methyl 7-[[amino(piperidin-1-yl)methylidene]amino]heptanoate;hydroiodide
CID 111040598
4-(4-fluorophenyl)-N'-[3-(2-methylpropoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111035685

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide (CID 111086172) is methyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide is COC(=O)CCCC/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I.
What is the InChIKey of methyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide?
The InChIKey is BZEREGOTNZNMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4O2.HI/c1-24-16(23)4-2-3-9-20-17(19)22-12-10-21(11-13-22)15-7-5-14(18)6-8-15;/h5-8H,2-4,9-13H2,1H3,(H2,19,20);1H.
What are the key properties of methyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide?
methyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide has a molecular weight of 464.32 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111086172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).