2-(2,3-diphenylpropyl)-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

C27H42IN5 — CID 109389440

IUPAC2-(2,3-diphenylpropyl)-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(Cc1ccccc1)c1ccccc1)NCCCCN1CCN(C)CC1.I
InChIInChI=1S/C27H41N5.HI/c1-3-28-27(29-16-10-11-17-32-20-18-31(2)19-21-32)30-23-26(25-14-8-5-9-15-25)22-24-12-6-4-7-13-24;/h4-9,12-15,26H,3,10-11,16-23H2,1-2H3,(H2,28,29,30);1H
InChIKeyWLKCYENCKXBPLM-UHFFFAOYSA-N
MW563.57 g/mol
LogP4.21
Rot. Bonds11

About 2-(2,3-diphenylpropyl)-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

2-(2,3-diphenylpropyl)-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 109389440) has the molecular formula C27H42IN5 and a molecular weight of 563.57 g/mol. Its IUPAC name is 2-(2,3-diphenylpropyl)-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,3-diphenylpropyl)-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
PubChem CID109389440
Molecular FormulaC27H42IN5
Molecular Weight563.57 g/mol
Exact Mass563.25
IUPAC Name2-(2,3-diphenylpropyl)-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(Cc1ccccc1)c1ccccc1)NCCCCN1CCN(C)CC1.I
InChIInChI=1S/C27H41N5.HI/c1-3-28-27(29-16-10-11-17-32-20-18-31(2)19-21-32)30-23-26(25-14-8-5-9-15-25)22-24-12-6-4-7-13-24;/h4-9,12-15,26H,3,10-11,16-23H2,1-2H3,(H2,28,29,30);1H
InChIKeyWLKCYENCKXBPLM-UHFFFAOYSA-N
XLogP4.21
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.57
LogP ≤ 54.21
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-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,3-diphenylpropyl)-3-ethylguanidine
CID 109389844
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 109409941
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326074
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 109411090
2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110952797
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine
CID 111325004
1-(2,3-diphenylpropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 109389699
2-(2,2-diphenylethyl)-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111357126
1-(2,3-diphenylpropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 109389332
2-(2,3-diphenylpropyl)-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 109389609
1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111360114
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342752

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-diphenylpropyl)-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 2-(2,3-diphenylpropyl)-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 109389440) is 2-(2,3-diphenylpropyl)-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2,3-diphenylpropyl)-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2,3-diphenylpropyl)-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CC(Cc1ccccc1)c1ccccc1)NCCCCN1CCN(C)CC1.I.
What is the InChIKey of 2-(2,3-diphenylpropyl)-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is WLKCYENCKXBPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5.HI/c1-3-28-27(29-16-10-11-17-32-20-18-31(2)19-21-32)30-23-26(25-14-8-5-9-15-25)22-24-12-6-4-7-13-24;/h4-9,12-15,26H,3,10-11,16-23H2,1-2H3,(H2,28,29,30);1H.
What are the key properties of 2-(2,3-diphenylpropyl)-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
2-(2,3-diphenylpropyl)-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 563.57 g/mol, XLogP of 4.21, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-diphenylpropyl)-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 109389440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).