1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

C24H43IN6 — CID 111415768

IUPAC1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCN(Cc2ccccc2)CC1)NCCN1CCCCC1.I
InChIInChI=1S/C24H42N6.HI/c1-25-24(27-13-17-28-14-7-3-8-15-28)26-12-6-9-16-29-18-20-30(21-19-29)22-23-10-4-2-5-11-23;/h2,4-5,10-11H,3,6-9,12-22H2,1H3,(H2,25,26,27);1H
InChIKeyMIWANMLBGIILPZ-UHFFFAOYSA-N
MW542.55 g/mol
LogP2.85
Rot. Bonds10

About 1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111415768) has the molecular formula C24H43IN6 and a molecular weight of 542.55 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111415768
Molecular FormulaC24H43IN6
Molecular Weight542.55 g/mol
Exact Mass542.26
IUPAC Name1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCN(Cc2ccccc2)CC1)NCCN1CCCCC1.I
InChIInChI=1S/C24H42N6.HI/c1-25-24(27-13-17-28-14-7-3-8-15-28)26-12-6-9-16-29-18-20-30(21-19-29)22-23-10-4-2-5-11-23;/h2,4-5,10-11H,3,6-9,12-22H2,1H3,(H2,25,26,27);1H
InChIKeyMIWANMLBGIILPZ-UHFFFAOYSA-N
XLogP2.85
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.55
LogP ≤ 52.85
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111152085
1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine
CID 110954076
4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 110959674
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975661
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111967970
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394466
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266646
2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415389
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394467
tert-butyl N-[3-[[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886823
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111180683
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905088

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111415768) is 1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is C/N=C(/NCCCCN1CCN(Cc2ccccc2)CC1)NCCN1CCCCC1.I.
What is the InChIKey of 1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is MIWANMLBGIILPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6.HI/c1-25-24(27-13-17-28-14-7-3-8-15-28)26-12-6-9-16-29-18-20-30(21-19-29)22-23-10-4-2-5-11-23;/h2,4-5,10-11H,3,6-9,12-22H2,1H3,(H2,25,26,27);1H.
What are the key properties of 1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 542.55 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111415768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).