N'-[2-[butyl(methyl)amino]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

C18H31FIN5 — CID 111802329

IUPACN'-[2-[butyl(methyl)amino]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCCCN(C)CC/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C18H30FN5.HI/c1-3-4-10-22(2)11-9-21-18(20)24-14-12-23(13-15-24)17-7-5-16(19)6-8-17;/h5-8H,3-4,9-15H2,1-2H3,(H2,20,21);1H
InChIKeyITKIAWFKZAGWCT-UHFFFAOYSA-N
MW463.38 g/mol
LogP2.61
Rot. Bonds7

About N'-[2-[butyl(methyl)amino]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

N'-[2-[butyl(methyl)amino]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111802329) has the molecular formula C18H31FIN5 and a molecular weight of 463.38 g/mol. Its IUPAC name is N'-[2-[butyl(methyl)amino]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-[butyl(methyl)amino]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111802329
Molecular FormulaC18H31FIN5
Molecular Weight463.38 g/mol
Exact Mass463.16
IUPAC NameN'-[2-[butyl(methyl)amino]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCCCN(C)CC/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C18H30FN5.HI/c1-3-4-10-22(2)11-9-21-18(20)24-14-12-23(13-15-24)17-7-5-16(19)6-8-17;/h5-8H,3-4,9-15H2,1-2H3,(H2,20,21);1H
InChIKeyITKIAWFKZAGWCT-UHFFFAOYSA-N
XLogP2.61
TPSA48.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N'-(3-butoxypropyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111025856
N'-(2-butoxyethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111075047
N'-[2-(2-butoxyethoxy)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111821827
N'-[2-[4-(dimethylamino)phenyl]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111089178
N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111099199
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111025570
3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
CID 111068257
4-(4-fluorophenyl)-N'-(6-methylsulfanylhexyl)piperazine-1-carboximidamide;hydroiodide
CID 110032064
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide
CID 111025571
4-(4-fluorophenyl)-N'-pent-3-enylpiperazine-1-carboximidamide;hydroiodide
CID 111813721
N'-[2-(4-ethylpiperazin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111057246
N'-[2-(diethylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111055396

Frequently Asked Questions

What is the IUPAC name of N'-[2-[butyl(methyl)amino]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-[butyl(methyl)amino]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (CID 111802329) is N'-[2-[butyl(methyl)amino]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-[butyl(methyl)amino]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-[butyl(methyl)amino]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is CCCCN(C)CC/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I.
What is the InChIKey of N'-[2-[butyl(methyl)amino]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is ITKIAWFKZAGWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN5.HI/c1-3-4-10-22(2)11-9-21-18(20)24-14-12-23(13-15-24)17-7-5-16(19)6-8-17;/h5-8H,3-4,9-15H2,1-2H3,(H2,20,21);1H.
What are the key properties of N'-[2-[butyl(methyl)amino]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
N'-[2-[butyl(methyl)amino]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 463.38 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[butyl(methyl)amino]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111802329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).