2-benzyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dimethylguanidine;hydroiodide

C23H31FIN5O — CID 111072414

IUPAC2-benzyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dimethylguanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C23H30FN5O.HI/c1-27(2)23(26-18-19-6-4-3-5-7-19)25-13-12-22(30)29-16-14-28(15-17-29)21-10-8-20(24)9-11-21;/h3-11H,12-18H2,1-2H3,(H,25,26);1H
InChIKeySWQKRZMOBHOAKS-UHFFFAOYSA-N
MW539.44 g/mol
LogP3.19
Rot. Bonds6

About 2-benzyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dimethylguanidine;hydroiodide

2-benzyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dimethylguanidine;hydroiodide (PubChem CID 111072414) has the molecular formula C23H31FIN5O and a molecular weight of 539.44 g/mol. Its IUPAC name is 2-benzyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dimethylguanidine;hydroiodide
PubChem CID111072414
Molecular FormulaC23H31FIN5O
Molecular Weight539.44 g/mol
Exact Mass539.16
IUPAC Name2-benzyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dimethylguanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C23H30FN5O.HI/c1-27(2)23(26-18-19-6-4-3-5-7-19)25-13-12-22(30)29-16-14-28(15-17-29)21-10-8-20(24)9-11-21;/h3-11H,12-18H2,1-2H3,(H,25,26);1H
InChIKeySWQKRZMOBHOAKS-UHFFFAOYSA-N
XLogP3.19
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.44
LogP ≤ 53.19
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

2-benzyl-1,1-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111031866
2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110953399
1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,2-dimethylguanidine;hydroiodide
CID 111158514
2-benzyl-1,1-dimethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine
CID 111098613
3-(ethylamino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 62832473
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111876242
2-benzyl-1,1-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111040318
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylbenzamide
CID 8967289
3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine
CID 75364745
1-[(4-fluorophenyl)methyl]-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine
CID 111231401
1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine;hydroiodide
CID 111149983

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 2-benzyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dimethylguanidine;hydroiodide (CID 111072414) is 2-benzyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 2-benzyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dimethylguanidine;hydroiodide is CN(C)/C(=N\Cc1ccccc1)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1.I.
What is the InChIKey of 2-benzyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dimethylguanidine;hydroiodide?
The InChIKey is SWQKRZMOBHOAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O.HI/c1-27(2)23(26-18-19-6-4-3-5-7-19)25-13-12-22(30)29-16-14-28(15-17-29)21-10-8-20(24)9-11-21;/h3-11H,12-18H2,1-2H3,(H,25,26);1H.
What are the key properties of 2-benzyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dimethylguanidine;hydroiodide?
2-benzyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dimethylguanidine;hydroiodide has a molecular weight of 539.44 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111072414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).