2-methyl-1-(2-phenylethyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide

C24H36IN5 — CID 111134130

IUPAC2-methyl-1-(2-phenylethyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCN(c2ccccc2)CC1)NCCc1ccccc1.I
InChIInChI=1S/C24H35N5.HI/c1-25-24(27-16-14-22-10-4-2-5-11-22)26-15-8-9-17-28-18-20-29(21-19-28)23-12-6-3-7-13-23;/h2-7,10-13H,8-9,14-21H2,1H3,(H2,25,26,27);1H
InChIKeyRGXLQMYJIFTUNS-UHFFFAOYSA-N
MW521.49 g/mol
LogP3.61
Rot. Bonds9

About 2-methyl-1-(2-phenylethyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide

2-methyl-1-(2-phenylethyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111134130) has the molecular formula C24H36IN5 and a molecular weight of 521.49 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylethyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-phenylethyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
PubChem CID111134130
Molecular FormulaC24H36IN5
Molecular Weight521.49 g/mol
Exact Mass521.20
IUPAC Name2-methyl-1-(2-phenylethyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCN(c2ccccc2)CC1)NCCc1ccccc1.I
InChIInChI=1S/C24H35N5.HI/c1-25-24(27-16-14-22-10-4-2-5-11-22)26-15-8-9-17-28-18-20-29(21-19-28)23-12-6-3-7-13-23;/h2-7,10-13H,8-9,14-21H2,1H3,(H2,25,26,27);1H
InChIKeyRGXLQMYJIFTUNS-UHFFFAOYSA-N
XLogP3.61
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 53.61
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-(3-methylbutyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110977848
N-methyl-3-[2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111634106
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135431
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111611261
2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192249
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111213771
2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415389
1-(cyclopropylmethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111869271
1-(2-methoxyethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 110939950
N-tert-butyl-2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383210
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111314364
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(3-phenylpropyl)guanidine
CID 111200102

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylethyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-phenylethyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 111134130) is 2-methyl-1-(2-phenylethyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-phenylethyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-phenylethyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide is C/N=C(/NCCCCN1CCN(c2ccccc2)CC1)NCCc1ccccc1.I.
What is the InChIKey of 2-methyl-1-(2-phenylethyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is RGXLQMYJIFTUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5.HI/c1-25-24(27-16-14-22-10-4-2-5-11-22)26-15-8-9-17-28-18-20-29(21-19-28)23-12-6-3-7-13-23;/h2-7,10-13H,8-9,14-21H2,1H3,(H2,25,26,27);1H.
What are the key properties of 2-methyl-1-(2-phenylethyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide?
2-methyl-1-(2-phenylethyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 521.49 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenylethyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111134130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).