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

C24H44IN5 — CID 111298596

IUPAC1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCN(C)CC1)NC(C)c1ccc(CC(C)C)cc1.I
InChIInChI=1S/C24H43N5.HI/c1-6-25-24(26-13-7-8-14-29-17-15-28(5)16-18-29)27-21(4)23-11-9-22(10-12-23)19-20(2)3;/h9-12,20-21H,6-8,13-19H2,1-5H3,(H2,25,26,27);1H
InChIKeyYICYOGOTOYGTID-UHFFFAOYSA-N
MW529.56 g/mol
LogP4.15
Rot. Bonds10

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

1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111298596) has the molecular formula C24H44IN5 and a molecular weight of 529.56 g/mol. Its IUPAC name is 1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111298596
Molecular FormulaC24H44IN5
Molecular Weight529.56 g/mol
Exact Mass529.26
IUPAC Name1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCN(C)CC1)NC(C)c1ccc(CC(C)C)cc1.I
InChIInChI=1S/C24H43N5.HI/c1-6-25-24(26-13-7-8-14-29-17-15-28(5)16-18-29)27-21(4)23-11-9-22(10-12-23)19-20(2)3;/h9-12,20-21H,6-8,13-19H2,1-5H3,(H2,25,26,27);1H
InChIKeyYICYOGOTOYGTID-UHFFFAOYSA-N
XLogP4.15
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 54.15
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-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
CID 111298811
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide
CID 111298654
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
CID 111298603
1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515646
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111298300
1-ethyl-3-(3-methylbutan-2-yl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111001500
3-[[ethylamino-[1-[4-(2-methylpropyl)phenyl]ethylamino]methylidene]amino]-N,N-dimethylpropanamide
CID 111298705
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948169
1-ethyl-3-(1-phenylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110950121
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(1-phenylethyl)guanidine
CID 110948166
1-butan-2-yl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 110944473
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948175

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide (CID 111298596) is 1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide is CCN/C(=N\CCCCN1CCN(C)CC1)NC(C)c1ccc(CC(C)C)cc1.I.
What is the InChIKey of 1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is YICYOGOTOYGTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5.HI/c1-6-25-24(26-13-7-8-14-29-17-15-28(5)16-18-29)27-21(4)23-11-9-22(10-12-23)19-20(2)3;/h9-12,20-21H,6-8,13-19H2,1-5H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide?
1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 529.56 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111298596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).