1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(2-methylpropyl)guanidine;hydroiodide

C19H34IN5 — CID 111062236

IUPAC1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCc1cccc(N2CCN(CCCN/C(N)=N/CC(C)C)CC2)c1.I
InChIInChI=1S/C19H33N5.HI/c1-16(2)15-22-19(20)21-8-5-9-23-10-12-24(13-11-23)18-7-4-6-17(3)14-18;/h4,6-7,14,16H,5,8-13,15H2,1-3H3,(H3,20,21,22);1H
InChIKeyWQFPQEKPZHGVII-UHFFFAOYSA-N
MW459.42 g/mol
LogP2.69
Rot. Bonds7

About 1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(2-methylpropyl)guanidine;hydroiodide

1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111062236) has the molecular formula C19H34IN5 and a molecular weight of 459.42 g/mol. Its IUPAC name is 1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111062236
Molecular FormulaC19H34IN5
Molecular Weight459.42 g/mol
Exact Mass459.19
IUPAC Name1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCc1cccc(N2CCN(CCCN/C(N)=N/CC(C)C)CC2)c1.I
InChIInChI=1S/C19H33N5.HI/c1-16(2)15-22-19(20)21-8-5-9-23-10-12-24(13-11-23)18-7-4-6-17(3)14-18;/h4,6-7,14,16H,5,8-13,15H2,1-3H3,(H3,20,21,22);1H
InChIKeyWQFPQEKPZHGVII-UHFFFAOYSA-N
XLogP2.69
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 52.69
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

2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 75532336
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclobutanecarboxamide
CID 38440971
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111805935
2-[2-(3-methylphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111660241
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-propylguanidine
CID 111805444
1-(1-methoxypropan-2-yl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111062348
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343710
1-(3-methylbutyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111059029
4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine
CID 60851356
N'-hydroxy-4-[4-(3-methylphenyl)piperazin-1-yl]butanimidamide
CID 24690645
1-tert-butyl-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine
CID 110965389
1-(3-morpholin-4-ylpropyl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111061757

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(2-methylpropyl)guanidine;hydroiodide (CID 111062236) is 1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(2-methylpropyl)guanidine;hydroiodide is Cc1cccc(N2CCN(CCCN/C(N)=N/CC(C)C)CC2)c1.I.
What is the InChIKey of 1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is WQFPQEKPZHGVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5.HI/c1-16(2)15-22-19(20)21-8-5-9-23-10-12-24(13-11-23)18-7-4-6-17(3)14-18;/h4,6-7,14,16H,5,8-13,15H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(2-methylpropyl)guanidine;hydroiodide?
1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 459.42 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111062236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).