1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

C24H35FIN5 — CID 111266646

IUPAC1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCN(Cc2ccccc2)CC1)NCc1ccccc1F.I
InChIInChI=1S/C24H34FN5.HI/c1-26-24(28-19-22-11-5-6-12-23(22)25)27-13-7-8-14-29-15-17-30(18-16-29)20-21-9-3-2-4-10-21;/h2-6,9-12H,7-8,13-20H2,1H3,(H2,26,27,28);1H
InChIKeyUEFGKGLGTLQKBW-UHFFFAOYSA-N
MW539.48 g/mol
LogP3.71
Rot. Bonds9

About 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111266646) has the molecular formula C24H35FIN5 and a molecular weight of 539.48 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111266646
Molecular FormulaC24H35FIN5
Molecular Weight539.48 g/mol
Exact Mass539.19
IUPAC Name1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCN(Cc2ccccc2)CC1)NCc1ccccc1F.I
InChIInChI=1S/C24H34FN5.HI/c1-26-24(28-19-22-11-5-6-12-23(22)25)27-13-7-8-14-29-15-17-30(18-16-29)20-21-9-3-2-4-10-21;/h2-6,9-12H,7-8,13-20H2,1H3,(H2,26,27,28);1H
InChIKeyUEFGKGLGTLQKBW-UHFFFAOYSA-N
XLogP3.71
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.48
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine
CID 110954076
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111265584
1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415768
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975661
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111152085
1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 110986480
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111173966
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111026670
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111265638
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109429611
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111180683
1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine
CID 111128251

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111266646) is 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCCN1CCN(Cc2ccccc2)CC1)NCc1ccccc1F.I.
What is the InChIKey of 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is UEFGKGLGTLQKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN5.HI/c1-26-24(28-19-22-11-5-6-12-23(22)25)27-13-7-8-14-29-15-17-30(18-16-29)20-21-9-3-2-4-10-21;/h2-6,9-12H,7-8,13-20H2,1H3,(H2,26,27,28);1H.
What are the key properties of 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 539.48 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111266646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).